2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide

C32H37Cl2N5O2 — CID 157479338

About 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide

2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide (PubChem CID 157479338) has the molecular formula C32H37Cl2N5O2 and a molecular weight of 594.59 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide
• PubChem CID: 157479338
• Molecular Formula: C32H37Cl2N5O2
• Molecular Weight: 594.59 g/mol
• Exact Mass: 593.23
• IUPAC Name: 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide
• SMILES: CCN(C)c1cc2c(cc1C(=O)Nc1ccc(C)cc1)nc(Cc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1Cl)n2C
• InChI: InChI=1S/C32H37Cl2N5O2/c1-8-38(6)26-17-27-25(15-23(26)30(40)36-21-12-9-19(2)10-13-21)37-28(39(27)7)16-22-24(33)14-11-20(29(22)34)18-35-31(41)32(3,4)5/h9-15,17H,8,16,18H2,1-7H3,(H,35,41)(H,36,40)
• InChIKey: BVYZUOOILVKDHM-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide (CID 157479338) is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide is CCN(C)c1cc2c(cc1C(=O)Nc1ccc(C)cc1)nc(Cc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1Cl)n2C.

What is the InChIKey of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide?

The InChIKey is BVYZUOOILVKDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O2/c1-8-38(6)26-17-27-25(15-23(26)30(40)36-21-12-9-19(2)10-13-21)37-28(39(27)7)16-22-24(33)14-11-20(29(22)34)18-35-31(41)32(3,4)5/h9-15,17H,8,16,18H2,1-7H3,(H,35,41)(H,36,40).

What are the key properties of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide?

2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide has a molecular weight of 594.59 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 157479338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).