4-Methoxy-benzoic acid N'-tert-butyl-N'-(4-methoxy-benzoyl)-hydrazide

ID: ALA2228433

PubChem CID: 10021168

Max Phase: Preclinical

Molecular Formula: C20H24N2O4

Molecular Weight: 356.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NN(C(=O)c2ccc(OC)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C20H24N2O4/c1-20(2,3)22(19(24)15-8-12-17(26-5)13-9-15)21-18(23)14-6-10-16(25-4)11-7-14/h6-13H,1-5H3,(H,21,23)

Standard InChI Key:  MLBDIFUIWKHVBD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.4433  -11.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587  -11.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656  -10.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582  -10.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397  -10.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365  -10.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828  -10.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912  -11.4798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915  -10.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824  -12.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909  -12.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652  -12.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694  -12.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084  -11.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168  -12.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340  -12.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080  -12.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402  -12.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566  -12.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5662  -12.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534  -11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383  -11.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193  -10.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086  -10.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834  -12.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928  -12.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
  6 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228433

   N'-tert-butyl-4-methoxy-N'-(4-methoxybenzoyl)benzohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 356.42

Molecular Weight (Monoisotopic): 356.1736

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.99

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: -0.52

References

1. Shang J, Sun R, Li Y, Huang R, Bi F, Wang Q..  (2010)  Synthesis and insecticidal evaluation of N-tert-butyl-N'-thio[1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine]-N,N'-diacylhydrazines.,  58  (3): [PMID:20041716] [10.1021/jf903642s]

Source

Source(1):

• Scientific Literature