N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide

C41H51N5O6 — CID 57311642

About N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide

N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide (PubChem CID 57311642) has the molecular formula C41H51N5O6 and a molecular weight of 709.89 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide
• PubChem CID: 57311642
• Molecular Formula: C41H51N5O6
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.38
• IUPAC Name: N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide
• SMILES: COc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2ccc(C)c(C)c2)c(C)c(OC)c1OC
• InChI: InChI=1S/C41H51N5O6/c1-27-12-13-30(22-28(27)2)31(24-42-40(48)34-23-37(49-4)39(51-6)38(50-5)29(34)3)16-19-44-17-9-18-45(21-20-44)41-43-35-10-7-8-11-36(35)46(41)25-32-14-15-33(26-47)52-32/h7-8,10-15,22-23,31,47H,9,16-21,24-26H2,1-6H3,(H,42,48)
• InChIKey: LBHNPQMDFPNNFE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide (CID 57311642) is N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide.

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

The canonical SMILES for N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide is COc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2ccc(C)c(C)c2)c(C)c(OC)c1OC.

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

The InChIKey is LBHNPQMDFPNNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O6/c1-27-12-13-30(22-28(27)2)31(24-42-40(48)34-23-37(49-4)39(51-6)38(50-5)29(34)3)16-19-44-17-9-18-45(21-20-44)41-43-35-10-7-8-11-36(35)46(41)25-32-14-15-33(26-47)52-32/h7-8,10-15,22-23,31,47H,9,16-21,24-26H2,1-6H3,(H,42,48).

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

N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide has a molecular weight of 709.89 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide is sourced from PubChem (CID 57311642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).