2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C38H40ClN3O2 — CID 23515872

About 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23515872) has the molecular formula C38H40ClN3O2 and a molecular weight of 606.21 g/mol. Its IUPAC name is 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• PubChem CID: 23515872
• Molecular Formula: C38H40ClN3O2
• Molecular Weight: 606.21 g/mol
• Exact Mass: 605.28
• IUPAC Name: 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• SMILES: CC(C)(C)c1ccc(CN(Cc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C38H40ClN3O2/c1-38(2,3)30-18-15-26(16-19-30)24-41(33-14-8-11-31(39)23-33)25-27-9-7-10-28(21-27)36-40-34-22-29(37(43)44)17-20-35(34)42(36)32-12-5-4-6-13-32/h7-11,14-23,32H,4-6,12-13,24-25H2,1-3H3,(H,43,44)
• InChIKey: DPVKZLTVKVCFAQ-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.21
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23515872) is 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(C)(C)c1ccc(CN(Cc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)c2cccc(Cl)c2)cc1.

What is the InChIKey of 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The InChIKey is DPVKZLTVKVCFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN3O2/c1-38(2,3)30-18-15-26(16-19-30)24-41(33-14-8-11-31(39)23-33)25-27-9-7-10-28(21-27)36-40-34-22-29(37(43)44)17-20-35(34)42(36)32-12-5-4-6-13-32/h7-11,14-23,32H,4-6,12-13,24-25H2,1-3H3,(H,43,44).

What are the key properties of 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 606.21 g/mol, XLogP of 10.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).