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

C37H43N5O4 — CID 21223667

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

N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide (PubChem CID 21223667) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide
• PubChem CID: 21223667
• Molecular Formula: C37H43N5O4
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.33
• IUPAC Name: N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide
• SMILES: COc1cccc(C(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)CN(C)C(=O)c2ccccc2)c1
• InChI: InChI=1S/C37H43N5O4/c1-39(36(44)28-10-4-3-5-11-28)25-30(29-12-8-13-31(24-29)45-2)18-21-40-19-9-20-41(23-22-40)37-38-34-14-6-7-15-35(34)42(37)26-32-16-17-33(27-43)46-32/h3-8,10-17,24,30,43H,9,18-23,25-27H2,1-2H3
• InChIKey: QGAPBFGAESTHAD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide (CID 21223667) is N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide.

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

The canonical SMILES for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide is COc1cccc(C(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)CN(C)C(=O)c2ccccc2)c1.

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

The InChIKey is QGAPBFGAESTHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-39(36(44)28-10-4-3-5-11-28)25-30(29-12-8-13-31(24-29)45-2)18-21-40-19-9-20-41(23-22-40)37-38-34-14-6-7-15-35(34)42(37)26-32-16-17-33(27-43)46-32/h3-8,10-17,24,30,43H,9,18-23,25-27H2,1-2H3.

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

N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide has a molecular weight of 621.78 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 21223667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).