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

C39H46ClN5O6 — CID 21223713

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

N-[2-(3-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 21223713) has the molecular formula C39H46ClN5O6 and a molecular weight of 716.28 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 21223713
• Molecular Formula: C39H46ClN5O6
• Molecular Weight: 716.28 g/mol
• Exact Mass: 715.31
• IUPAC Name: N-[2-(3-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2cccc(Cl)c2)cc(OC)c1OC
• InChI: InChI=1S/C39H46ClN5O6/c1-42(38(47)29-22-35(48-2)37(50-4)36(23-29)49-3)24-28(27-9-7-10-30(40)21-27)15-18-43-16-8-17-44(20-19-43)39-41-33-11-5-6-12-34(33)45(39)25-31-13-14-32(26-46)51-31/h5-7,9-14,21-23,28,46H,8,15-20,24-26H2,1-4H3
• InChIKey: WVKHCLBEDNKFMQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.28
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-(3-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 21223713) is N-[2-(3-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

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

The canonical SMILES for N-[2-(3-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2cccc(Cl)c2)cc(OC)c1OC.

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

The InChIKey is WVKHCLBEDNKFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN5O6/c1-42(38(47)29-22-35(48-2)37(50-4)36(23-29)49-3)24-28(27-9-7-10-30(40)21-27)15-18-43-16-8-17-44(20-19-43)39-41-33-11-5-6-12-34(33)45(39)25-31-13-14-32(26-46)51-31/h5-7,9-14,21-23,28,46H,8,15-20,24-26H2,1-4H3.

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

N-[2-(3-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 716.28 g/mol, XLogP of 6.31, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 21223713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).