isopropyl 2-(4-phenoxyphenoxy)ethylcarbamate

ID: ALA2268831

PubChem CID: 20238771

Max Phase: Preclinical

Molecular Formula: C18H21NO4

Molecular Weight: 315.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)NCCOc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C18H21NO4/c1-14(2)22-18(20)19-12-13-21-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,19,20)

Standard InChI Key:  IPAXWTWHBMBHOD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   19.5382   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3537   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7606   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3532   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5347   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1314   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5778   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9862   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5751   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9828   -3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8009   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2095   -2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7994   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2103   -3.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0275   -3.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4368   -4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2540   -4.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6618   -3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4790   -3.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2525   -3.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8869   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7041   -3.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4775   -2.3544    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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268831

   propan-2-yl N-[2-(4-phenoxyphenoxy)ethyl]carbamate

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: 315.37

Molecular Weight (Monoisotopic): 315.1471

AlogP: 3.99

#Rotatable Bonds: 7

Polar Surface Area: 56.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 14.00

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -0.85

References

1. Ujváry I, Matolcsy G, Bélai I, Szurdoki F, Bauer K, Varjas L, Kramer KJ..  (1996)  Projuvenoids: synthesis and biological evaluation of sulfenylated, sulfinylated, and sulfonylated carbamates.,  32  (3): [PMID:8756313] [10.1002/(sici)1520-6327(1996)32:3/4<659::aid-arch37>3.3.co;2-w]

Source

Source(1):

• Scientific Literature