[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone

C41H52Cl2N4O6 — CID 20712188

About [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone

[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone (PubChem CID 20712188) has the molecular formula C41H52Cl2N4O6 and a molecular weight of 767.80 g/mol. Its IUPAC name is [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone.

Molecular Properties

• Compound Name: [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone
• PubChem CID: 20712188
• Molecular Formula: C41H52Cl2N4O6
• Molecular Weight: 767.80 g/mol
• Exact Mass: 766.33
• IUPAC Name: [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone
• SMILES: C/C=C/C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)n1CCOCC
• InChI: InChI=1S/C41H52Cl2N4O6/c1-6-8-9-11-32-27-44-39(47(32)22-23-53-7-2)37(48)29-14-19-45(20-15-29)21-17-41(31-12-13-33(42)34(43)26-31)16-10-18-46(28-41)40(49)30-24-35(50-3)38(52-5)36(25-30)51-4/h6,8-9,11-13,24-27,29H,7,10,14-23,28H2,1-5H3/b8-6+,11-9+
• InChIKey: QIXXVAVXPVSFDZ-ZOIFJEAISA-N
• XLogP: 8.00
• TPSA: 95.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.80
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone?

The IUPAC name of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone (CID 20712188) is [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone.

What is the SMILES notation for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone?

The canonical SMILES for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone is C/C=C/C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)n1CCOCC.

What is the InChIKey of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone?

The InChIKey is QIXXVAVXPVSFDZ-ZOIFJEAISA-N. The full InChI is InChI=1S/C41H52Cl2N4O6/c1-6-8-9-11-32-27-44-39(47(32)22-23-53-7-2)37(48)29-14-19-45(20-15-29)21-17-41(31-12-13-33(42)34(43)26-31)16-10-18-46(28-41)40(49)30-24-35(50-3)38(52-5)36(25-30)51-4/h6,8-9,11-13,24-27,29H,7,10,14-23,28H2,1-5H3/b8-6+,11-9+.

What are the key properties of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone?

[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone has a molecular weight of 767.80 g/mol, XLogP of 8.00, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone is sourced from PubChem (CID 20712188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).