N-(1-Methyl-heptyl)-formamide

ID: ALA48122

Chembl Id: CHEMBL48122

Cas Number: 63812-07-7

PubChem CID: 11815987

Max Phase: Preclinical

Molecular Formula: C9H19NO

Molecular Weight: 157.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC(C)NC=O

Standard InChI:  InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)

Standard InChI Key:  YWFHDUFNGSJLTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA48122

   Formamide, N-(1-methylheptyl)-

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: 157.26

Molecular Weight (Monoisotopic): 157.1467

AlogP: 2.09

#Rotatable Bonds: 7

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.44

Np Likeness Score: 0.44

References

1. Schindler JF, Berst KB, Plapp BV..  (1998)  Inhibition of human alcohol dehydrogenases by formamides.,  41  (10): [PMID:9572895] [10.1021/jm9707380]

Source

Source(1):

• Scientific Literature