Ethyl phenethylcarbamate

ID: ALA4521412

Cas Number: 6970-83-8

PubChem CID: 247630

Product Number: E696796, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H15NO2

Molecular Weight: 193.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C11H15NO2/c1-2-14-11(13)12-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)

Standard InChI Key:  WXDDBYFBIIAYSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.4669   -3.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -3.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528   -3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668   -2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673   -2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521412

   Ethyl phenethylcarbamate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 193.25

Molecular Weight (Monoisotopic): 193.1103

AlogP: 1.98

#Rotatable Bonds: 4

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.79

Np Likeness Score: -0.82

References

1. Gromek SM, deMayo JA, Maxwell AT, West AM, Pavlik CM, Zhao Z, Li J, Wiemer AJ, Zweifach A, Balunas MJ..  (2016)  Synthesis and biological evaluation of santacruzamate A analogues for anti-proliferative and immunomodulatory activity.,  24  (21): [PMID:27614919] [10.1016/j.bmc.2016.08.040]

Source

Source(1):

• Scientific Literature