3-(dimethylamino)butyl dimethylcarbamate

ID: ALA486572

Chembl Id: CHEMBL486572

Cas Number: 178618-43-4

PubChem CID: 10465092

Max Phase: Preclinical

Molecular Formula: C9H20N2O2

Molecular Weight: 188.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-(Dimethylamino)Butyl Dimethylcarbamate | 3-(dimethylamino)butyl N,N-dimethylcarbamate|178618-43-4|DMABC|CHEMBL486572|DTXSID90440315|BDBM50275262|PD092022|3-n,n-dimethylaminobutyl-n,n-dimethylcarbamate

Canonical SMILES:  CC(CCOC(=O)N(C)C)N(C)C

Standard InChI:  InChI=1S/C9H20N2O2/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3

Standard InChI Key:  VVGQXMCHKFOTKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA486572

   3-(dimethylamino)butyl N,N-dimethylcarbamate

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: 188.27

Molecular Weight (Monoisotopic): 188.1525

AlogP: 1.02

#Rotatable Bonds: 4

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.44

CX LogP: 0.53

CX LogD: -1.50

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: -0.46

References

1. Hansen CP, Jensen AA, Christensen JK, Balle T, Liljefors T, Frølund B..  (2008)  Novel acetylcholine and carbamoylcholine analogues: development of a functionally selective alpha4beta2 nicotinic acetylcholine receptor agonist.,  51  (23): [PMID:18989912] [10.1021/jm701625v]

2. de la Fuente Revenga M, Balle T, Jensen AA, Frølund B..  (2015)  Conformationally restrained carbamoylcholine homologues. Synthesis, pharmacology at neuronal nicotinic acetylcholine receptors and biostructural considerations.,  102  [PMID:26298493] [10.1016/j.ejmech.2015.07.029]

Source

Source(1):

• Scientific Literature