2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C32H35N3O4 — CID 23516010

IUPAC2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)N(CCCCO)Cc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C32H35N3O4/c36-20-8-7-19-34(22-23-9-3-1-4-10-23)31(37)25-15-13-24(14-16-25)30-33-28-21-26(32(38)39)17-18-29(28)35(30)27-11-5-2-6-12-27/h1,3-4,9-10,13-18,21,27,36H,2,5-8,11-12,19-20,22H2,(H,38,39)
InChIKeyLJXNNIPMMBZROV-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.32
Rot. Bonds10

About 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23516010) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID23516010
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)N(CCCCO)Cc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C32H35N3O4/c36-20-8-7-19-34(22-23-9-3-1-4-10-23)31(37)25-15-13-24(14-16-25)30-33-28-21-26(32(38)39)17-18-29(28)35(30)27-11-5-2-6-12-27/h1,3-4,9-10,13-18,21,27,36H,2,5-8,11-12,19-20,22H2,(H,38,39)
InChIKeyLJXNNIPMMBZROV-UHFFFAOYSA-N
XLogP6.32
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23516010) is 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)N(CCCCO)Cc3ccccc3)cc1)n2C1CCCCC1.
What is the InChIKey of 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is LJXNNIPMMBZROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c36-20-8-7-19-34(22-23-9-3-1-4-10-23)31(37)25-15-13-24(14-16-25)30-33-28-21-26(32(38)39)17-18-29(28)35(30)27-11-5-2-6-12-27/h1,3-4,9-10,13-18,21,27,36H,2,5-8,11-12,19-20,22H2,(H,38,39).
What are the key properties of 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23516010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).