N-Isobutyl-formamide

ID: ALA299094

Chembl Id: CHEMBL299094

Cas Number: 6281-96-5

PubChem CID: 221387

Max Phase: Preclinical

Molecular Formula: C5H11NO

Molecular Weight: 101.15

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-Isobutyl-Formamide | N-Isobutylformamide|Formamide, N-isobutyl-|N-Isobutyl-formamide|6281-96-5|Formamide, N-(2-methylpropyl)-|N-(2-methylpropyl)formamide|CHEMBL299094|NSC-5940|NSC5940|UQH86RX4EL|N-(2-methylpropyl)ormamide|SCHEMBL26236|CHEBI:220053|XCTTVNSXEHWZBI-UHFFFAOYSA-N|BDBM50064279|AKOS006295328

Canonical SMILES:  CC(C)CNC=O

Standard InChI:  InChI=1S/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7)

Standard InChI Key:  XCTTVNSXEHWZBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA299094

   N-Isobutylformamide

Molecule Features

Natural Product: Yes

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: 101.15

Molecular Weight (Monoisotopic): 101.0841

AlogP: 0.39

#Rotatable Bonds: 3

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: 0.39

CX LogD: 0.39

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.51

Np Likeness Score: 0.23

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