N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

C37H47F2N5O5 — CID 21223826

About N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 21223826) has the molecular formula C37H47F2N5O5 and a molecular weight of 679.81 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 21223826
• Molecular Formula: C37H47F2N5O5
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.35
• IUPAC Name: N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: CCOCCn1c(N2CCCN(CCC(CN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccc(F)c(F)c3)CC2)nc2ccccc21
• InChI: InChI=1S/C37H47F2N5O5/c1-6-49-21-20-44-32-11-8-7-10-31(32)40-37(44)43-16-9-15-42(18-19-43)17-14-27(26-12-13-29(38)30(39)22-26)25-41(2)36(45)28-23-33(46-3)35(48-5)34(24-28)47-4/h7-8,10-13,22-24,27H,6,9,14-21,25H2,1-5H3
• InChIKey: CWAAPUBZEUFLHJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 81.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 21223826) is N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)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-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The canonical SMILES for N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is CCOCCn1c(N2CCCN(CCC(CN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccc(F)c(F)c3)CC2)nc2ccccc21.

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

The InChIKey is CWAAPUBZEUFLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F2N5O5/c1-6-49-21-20-44-32-11-8-7-10-31(32)40-37(44)43-16-9-15-42(18-19-43)17-14-27(26-12-13-29(38)30(39)22-26)25-41(2)36(45)28-23-33(46-3)35(48-5)34(24-28)47-4/h7-8,10-13,22-24,27H,6,9,14-21,25H2,1-5H3.

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

N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 679.81 g/mol, XLogP of 5.84, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 21223826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).