[3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C39H50ClN5O5 — CID 163817555

About [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 163817555) has the molecular formula C39H50ClN5O5 and a molecular weight of 704.31 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 163817555
• Molecular Formula: C39H50ClN5O5
• Molecular Weight: 704.31 g/mol
• Exact Mass: 703.35
• IUPAC Name: [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: CCOCCn1c(N2CCCN(CCC3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3c3ccc(Cl)cc3)CC2)nc2ccccc21
• InChI: InChI=1S/C39H50ClN5O5/c1-5-50-24-23-45-34-10-7-6-9-33(34)41-39(45)43-18-8-17-42(21-22-43)19-15-29-16-20-44(27-32(29)28-11-13-31(40)14-12-28)38(46)30-25-35(47-2)37(49-4)36(26-30)48-3/h6-7,9-14,25-26,29,32H,5,8,15-24,27H2,1-4H3
• InChIKey: NSPRTTINUAPSEW-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 81.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.31
LogP ≤ 5	6.60
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 [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 163817555) is [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is CCOCCn1c(N2CCCN(CCC3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3c3ccc(Cl)cc3)CC2)nc2ccccc21.

What is the InChIKey of [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is NSPRTTINUAPSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN5O5/c1-5-50-24-23-45-34-10-7-6-9-33(34)41-39(45)43-18-8-17-42(21-22-43)19-15-29-16-20-44(27-32(29)28-11-13-31(40)14-12-28)38(46)30-25-35(47-2)37(49-4)36(26-30)48-3/h6-7,9-14,25-26,29,32H,5,8,15-24,27H2,1-4H3.

What are the key properties of [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 704.31 g/mol, XLogP of 6.60, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenyl)-4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 163817555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).