2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid

C28H32ClN3O3 — CID 53325376

IUPAC2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(Cl)cc3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1
InChIInChI=1S/C28H32ClN3O3/c29-21-14-11-19(12-15-21)26-31-23-16-13-20(28(34)35)17-24(23)32(26)25(18-7-3-1-4-8-18)27(33)30-22-9-5-2-6-10-22/h11-18,22,25H,1-10H2,(H,30,33)(H,34,35)
InChIKeyBGTNSFBYQMPTOK-UHFFFAOYSA-N
MW494.04 g/mol
LogP6.63
Rot. Bonds6

About 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid

2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid (PubChem CID 53325376) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
PubChem CID53325376
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(Cl)cc3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1
InChIInChI=1S/C28H32ClN3O3/c29-21-14-11-19(12-15-21)26-31-23-16-13-20(28(34)35)17-24(23)32(26)25(18-7-3-1-4-8-18)27(33)30-22-9-5-2-6-10-22/h11-18,22,25H,1-10H2,(H,30,33)(H,34,35)
InChIKeyBGTNSFBYQMPTOK-UHFFFAOYSA-N
XLogP6.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid (CID 53325376) is 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?
The InChIKey is BGTNSFBYQMPTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c29-21-14-11-19(12-15-21)26-31-23-16-13-20(28(34)35)17-24(23)32(26)25(18-7-3-1-4-8-18)27(33)30-22-9-5-2-6-10-22/h11-18,22,25H,1-10H2,(H,30,33)(H,34,35).
What are the key properties of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?
2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid has a molecular weight of 494.04 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 53325376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).