2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid

C27H34ClN3O3 — CID 142546016

IUPAC2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid
SMILESCNc1ccc2c(nc(CC(C(=O)O)c3cccc(Cl)c3)n2C2CCCCC2)c1CCC(C)O
InChIInChI=1S/C27H34ClN3O3/c1-17(32)11-12-21-23(29-2)13-14-24-26(21)30-25(31(24)20-9-4-3-5-10-20)16-22(27(33)34)18-7-6-8-19(28)15-18/h6-8,13-15,17,20,22,29,32H,3-5,9-12,16H2,1-2H3,(H,33,34)
InChIKeySLFXWAYWBPMCRM-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.96
Rot. Bonds9

About 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid

2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid (PubChem CID 142546016) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid
PubChem CID142546016
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid
SMILESCNc1ccc2c(nc(CC(C(=O)O)c3cccc(Cl)c3)n2C2CCCCC2)c1CCC(C)O
InChIInChI=1S/C27H34ClN3O3/c1-17(32)11-12-21-23(29-2)13-14-24-26(21)30-25(31(24)20-9-4-3-5-10-20)16-22(27(33)34)18-7-6-8-19(28)15-18/h6-8,13-15,17,20,22,29,32H,3-5,9-12,16H2,1-2H3,(H,33,34)
InChIKeySLFXWAYWBPMCRM-UHFFFAOYSA-N
XLogP5.96
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid (CID 142546016) is 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid is CNc1ccc2c(nc(CC(C(=O)O)c3cccc(Cl)c3)n2C2CCCCC2)c1CCC(C)O.
What is the InChIKey of 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid?
The InChIKey is SLFXWAYWBPMCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-17(32)11-12-21-23(29-2)13-14-24-26(21)30-25(31(24)20-9-4-3-5-10-20)16-22(27(33)34)18-7-6-8-19(28)15-18/h6-8,13-15,17,20,22,29,32H,3-5,9-12,16H2,1-2H3,(H,33,34).
What are the key properties of 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid?
2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid has a molecular weight of 484.04 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[1-cyclohexyl-4-(3-hydroxybutyl)-5-(methylamino)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 142546016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).