N'-cyano-N-methyl-N-((tetrahydrofuran-3-yl)methyl)acetimidamide

ID: ALA2229766

PubChem CID: 15278169

Max Phase: Preclinical

Molecular Formula: C9H15N3O

Molecular Weight: 181.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\C#N)N(C)CC1CCOC1

Standard InChI:  InChI=1S/C9H15N3O/c1-8(11-7-10)12(2)5-9-3-4-13-6-9/h9H,3-6H2,1-2H3/b11-8+

Standard InChI Key:  NGGZUWLLIVCAQB-DHZHZOJOSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    9.4005  -10.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702  -10.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168   -9.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -9.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   -9.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039  -10.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0980  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   -9.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0653  -11.5324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283  -10.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7628  -11.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4613  -12.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 12 13  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229766

   N'-cyano-N-methyl-N-(oxolan-3-ylmethyl)ethanimidamide

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: 181.24

Molecular Weight (Monoisotopic): 181.1215

AlogP: 0.85

#Rotatable Bonds: 2

Polar Surface Area: 48.62

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.75

CX LogP: -0.20

CX LogD: -0.20

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.36

Np Likeness Score: -0.78

References

1. Wakita T..  (2011)  Molecular design of dinotefuran with unique insecticidal properties.,  59  (7): [PMID:20919736] [10.1021/jf1030778]

Source

Source(1):

• Scientific Literature