3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide

C39H46N6O4 — CID 21223756

About 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide

3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide (PubChem CID 21223756) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide
• PubChem CID: 21223756
• Molecular Formula: C39H46N6O4
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.36
• IUPAC Name: 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide
• SMILES: COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccccn3)CC2)c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C39H46N6O4/c1-42(38(46)31-25-35(47-2)37(49-4)36(26-31)48-3)27-30(29-13-6-5-7-14-29)18-22-43-20-12-21-44(24-23-43)39-41-33-16-8-9-17-34(33)45(39)28-32-15-10-11-19-40-32/h5-11,13-17,19,25-26,30H,12,18,20-24,27-28H2,1-4H3
• InChIKey: GWURUDKRZDGGBZ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 85.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide (CID 21223756) is 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide is COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccccn3)CC2)c2ccccc2)cc(OC)c1OC.

What is the InChIKey of 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide?

The InChIKey is GWURUDKRZDGGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O4/c1-42(38(46)31-25-35(47-2)37(49-4)36(26-31)48-3)27-30(29-13-6-5-7-14-29)18-22-43-20-12-21-44(24-23-43)39-41-33-16-8-9-17-34(33)45(39)28-32-15-10-11-19-40-32/h5-11,13-17,19,25-26,30H,12,18,20-24,27-28H2,1-4H3.

What are the key properties of 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide?

3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide has a molecular weight of 662.84 g/mol, XLogP of 5.96, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide is sourced from PubChem (CID 21223756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).