N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide

C36H44Cl2N6O5 — CID 21223811

About N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 21223811) has the molecular formula C36H44Cl2N6O5 and a molecular weight of 711.69 g/mol. Its IUPAC name is N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 21223811
• Molecular Formula: C36H44Cl2N6O5
• Molecular Weight: 711.69 g/mol
• Exact Mass: 710.28
• IUPAC Name: N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3N(C)C(C)=O)CC2)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
• InChI: InChI=1S/C36H44Cl2N6O5/c1-24(45)41(3)44-31-11-8-7-10-30(31)39-36(44)43-16-9-15-42(18-19-43)17-14-26(25-12-13-28(37)29(38)20-25)23-40(2)35(46)27-21-32(47-4)34(49-6)33(22-27)48-5/h7-8,10-13,20-22,26H,9,14-19,23H2,1-6H3
• InChIKey: SAAIIWCSVVRMPK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 92.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.69
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The IUPAC name of N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 21223811) is N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide.

What is the SMILES notation for N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The canonical SMILES for N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3N(C)C(C)=O)CC2)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.

What is the InChIKey of N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The InChIKey is SAAIIWCSVVRMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl2N6O5/c1-24(45)41(3)44-31-11-8-7-10-30(31)39-36(44)43-16-9-15-42(18-19-43)17-14-26(25-12-13-28(37)29(38)20-25)23-40(2)35(46)27-21-32(47-4)34(49-6)33(22-27)48-5/h7-8,10-13,20-22,26H,9,14-19,23H2,1-6H3.

What are the key properties of N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 711.69 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 21223811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).