3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid

C16H21N3O2 — CID 63918915

IUPAC3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid
SMILESCCCNC(Cn1cnc2ccccc21)(C(=O)O)C1CC1
InChIInChI=1S/C16H21N3O2/c1-2-9-18-16(15(20)21,12-7-8-12)10-19-11-17-13-5-3-4-6-14(13)19/h3-6,11-12,18H,2,7-10H2,1H3,(H,20,21)
InChIKeyKBODFDOFLCAQPN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.27
Rot. Bonds7

About 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid

3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid (PubChem CID 63918915) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid
PubChem CID63918915
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid
SMILESCCCNC(Cn1cnc2ccccc21)(C(=O)O)C1CC1
InChIInChI=1S/C16H21N3O2/c1-2-9-18-16(15(20)21,12-7-8-12)10-19-11-17-13-5-3-4-6-14(13)19/h3-6,11-12,18H,2,7-10H2,1H3,(H,20,21)
InChIKeyKBODFDOFLCAQPN-UHFFFAOYSA-N
XLogP2.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid
CID 63921664
2-amino-3-(benzimidazol-1-yl)-2-cyclopropylpropanoic acid
CID 63918720
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
1-(benzimidazol-1-yl)-3-cyclopropyl-N-propylpropan-2-amine
CID 105152945
N-[2-(benzimidazol-1-yl)ethyl]butanamide
CID 47404733
N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]propanamide
CID 136571287
1-(benzimidazol-1-yl)-3-cyclopentyl-N-methylpropan-2-amine
CID 105138856
3-(benzimidazol-1-yl)-N-(1-cyclohexyl-2-hydroxyethyl)propanamide
CID 122230769
4-(benzimidazol-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 172582070
2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid
CID 79789545
3-(benzimidazol-1-ylmethyl)-N-ethylpiperidine-1-carboxamide
CID 126827644
3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid
CID 136572132

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid (CID 63918915) is 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid is CCCNC(Cn1cnc2ccccc21)(C(=O)O)C1CC1.
What is the InChIKey of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid?
The InChIKey is KBODFDOFLCAQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-9-18-16(15(20)21,12-7-8-12)10-19-11-17-13-5-3-4-6-14(13)19/h3-6,11-12,18H,2,7-10H2,1H3,(H,20,21).
What are the key properties of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid?
3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 63918915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).