3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid

C14H19N3O3 — CID 82336086

IUPAC3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid
SMILESCOc1ccc2nc(C(C)N(C)CCC(=O)O)[nH]c2c1
InChIInChI=1S/C14H19N3O3/c1-9(17(2)7-6-13(18)19)14-15-11-5-4-10(20-3)8-12(11)16-14/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyGPSRZSXPANTTQF-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.04
Rot. Bonds6

About 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid

3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid (PubChem CID 82336086) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid
PubChem CID82336086
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid
SMILESCOc1ccc2nc(C(C)N(C)CCC(=O)O)[nH]c2c1
InChIInChI=1S/C14H19N3O3/c1-9(17(2)7-6-13(18)19)14-15-11-5-4-10(20-3)8-12(11)16-14/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyGPSRZSXPANTTQF-UHFFFAOYSA-N
XLogP2.04
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethanol
CID 82336077
ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate
CID 82336165
6-methoxy-2-pentan-2-yl-1H-benzimidazole
CID 65017601
2-[(6-methoxy-1H-benzimidazol-2-yl)amino]acetic acid
CID 82562608
(6-methoxy-1H-benzimidazol-2-yl)-(4-methoxyphenyl)methanol
CID 89433863
benzyl N-[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamate
CID 42632051
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-3-methylbutan-1-amine;hydrochloride
CID 67626319
3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid
CID 82336431
2-(6-methoxy-1H-benzimidazol-2-yl)butan-1-amine
CID 65220884
3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334
2-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)ethanamine
CID 81078800

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid (CID 82336086) is 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid is COc1ccc2nc(C(C)N(C)CCC(=O)O)[nH]c2c1.
What is the InChIKey of 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid?
The InChIKey is GPSRZSXPANTTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9(17(2)7-6-13(18)19)14-15-11-5-4-10(20-3)8-12(11)16-14/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid?
3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 82336086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).