3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid

C15H21N3O4 — CID 82025004

IUPAC3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
SMILESCCC(N)c1nc2cc(OC)c(OC)cc2n1CCC(=O)O
InChIInChI=1S/C15H21N3O4/c1-4-9(16)15-17-10-7-12(21-2)13(22-3)8-11(10)18(15)6-5-14(19)20/h7-9H,4-6,16H2,1-3H3,(H,19,20)
InChIKeyCCUVSMJKMIWPQQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.94
Rot. Bonds7

About 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid

3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid (PubChem CID 82025004) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
PubChem CID82025004
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
SMILESCCC(N)c1nc2cc(OC)c(OC)cc2n1CCC(=O)O
InChIInChI=1S/C15H21N3O4/c1-4-9(16)15-17-10-7-12(21-2)13(22-3)8-11(10)18(15)6-5-14(19)20/h7-9H,4-6,16H2,1-3H3,(H,19,20)
InChIKeyCCUVSMJKMIWPQQ-UHFFFAOYSA-N
XLogP1.94
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 66262870
1-(1-butyl-5,6-dimethoxybenzimidazol-2-yl)propan-1-amine
CID 82024996
1-[5,6-dimethoxy-1-(2-methylpropyl)benzimidazol-2-yl]propan-1-amine
CID 82025003
3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 61365700
1-(1-hexyl-5,6-dimethoxybenzimidazol-2-yl)ethanamine
CID 82024968
4-(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)butanoic acid
CID 82150037
3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
CID 62803527
1-(1-ethyl-5,6-dimethoxybenzimidazol-2-yl)ethanamine
CID 74554180
2-(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)acetic acid
CID 61364519
2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 82024969
3-[5,6-dichloro-2-(3-methylbutan-2-yl)benzimidazol-1-yl]propanoic acid
CID 82005761
1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine
CID 84617088

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid (CID 82025004) is 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid is CCC(N)c1nc2cc(OC)c(OC)cc2n1CCC(=O)O.
What is the InChIKey of 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
The InChIKey is CCUVSMJKMIWPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-4-9(16)15-17-10-7-12(21-2)13(22-3)8-11(10)18(15)6-5-14(19)20/h7-9H,4-6,16H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 82025004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).