N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide

C30H33ClN4O6 — CID 54162331

About N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide

N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide (PubChem CID 54162331) has the molecular formula C30H33ClN4O6 and a molecular weight of 581.07 g/mol. Its IUPAC name is N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide
• PubChem CID: 54162331
• Molecular Formula: C30H33ClN4O6
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.21
• IUPAC Name: N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide
• SMILES: COc1ccc(N(Cc2nc3ccccc3n2Cc2cccc([N+](=O)[O-])c2OC)C(=O)CCC(C)C)c(Cl)c1OC
• InChI: InChI=1S/C30H33ClN4O6/c1-19(2)13-16-27(36)34(23-14-15-25(39-3)30(41-5)28(23)31)18-26-32-21-10-6-7-11-22(21)33(26)17-20-9-8-12-24(35(37)38)29(20)40-4/h6-12,14-15,19H,13,16-18H2,1-5H3
• InChIKey: OPHOWCOGYDWJAT-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 108.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide?

The IUPAC name of N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide (CID 54162331) is N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide.

What is the SMILES notation for N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide?

The canonical SMILES for N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide is COc1ccc(N(Cc2nc3ccccc3n2Cc2cccc([N+](=O)[O-])c2OC)C(=O)CCC(C)C)c(Cl)c1OC.

What is the InChIKey of N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide?

The InChIKey is OPHOWCOGYDWJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O6/c1-19(2)13-16-27(36)34(23-14-15-25(39-3)30(41-5)28(23)31)18-26-32-21-10-6-7-11-22(21)33(26)17-20-9-8-12-24(35(37)38)29(20)40-4/h6-12,14-15,19H,13,16-18H2,1-5H3.

What are the key properties of N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide?

N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide has a molecular weight of 581.07 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide is sourced from PubChem (CID 54162331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).