N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

C40H49N5O7 — CID 21223846

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

N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 21223846) has the molecular formula C40H49N5O7 and a molecular weight of 711.86 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 21223846
• Molecular Formula: C40H49N5O7
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.36
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: COc1ccc(C(CCN2CCCN(c3nc4ccccc4n3Cc3ccoc3)CC2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C40H49N5O7/c1-42(39(46)31-23-36(49-4)38(51-6)37(24-31)50-5)26-30(29-12-13-34(47-2)35(22-29)48-3)14-18-43-16-9-17-44(20-19-43)40-41-32-10-7-8-11-33(32)45(40)25-28-15-21-52-27-28/h7-8,10-13,15,21-24,27,30H,9,14,16-20,25-26H2,1-6H3
• InChIKey: XHQFLXSHGSONFM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 103.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 21223846) is N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1ccc(C(CCN2CCCN(c3nc4ccccc4n3Cc3ccoc3)CC2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.

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

The InChIKey is XHQFLXSHGSONFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O7/c1-42(39(46)31-23-36(49-4)38(51-6)37(24-31)50-5)26-30(29-12-13-34(47-2)35(22-29)48-3)14-18-43-16-9-17-44(20-19-43)40-41-32-10-7-8-11-33(32)45(40)25-28-15-21-52-27-28/h7-8,10-13,15,21-24,27,30H,9,14,16-20,25-26H2,1-6H3.

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

N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 711.86 g/mol, XLogP of 6.18, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 21223846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).