1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone

C37H45ClN4O3 — CID 59699116

About 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone

1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 59699116) has the molecular formula C37H45ClN4O3 and a molecular weight of 629.25 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 59699116
• Molecular Formula: C37H45ClN4O3
• Molecular Weight: 629.25 g/mol
• Exact Mass: 628.32
• IUPAC Name: 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone
• SMILES: CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2C2CCN(C(C)=O)CC2)cc1
• InChI: InChI=1S/C37H45ClN4O3/c1-4-40(5-2)22-6-25-44-35-17-13-33(14-18-35)42-27-36(39-37(42)31-19-23-41(24-20-31)28(3)43)30-9-15-34(16-10-30)45-26-21-29-7-11-32(38)12-8-29/h7-18,27,31H,4-6,19-26H2,1-3H3
• InChIKey: QZPVHEDZIIZXSP-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.25
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone (CID 59699116) is 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone is CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2C2CCN(C(C)=O)CC2)cc1.

What is the InChIKey of 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is QZPVHEDZIIZXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN4O3/c1-4-40(5-2)22-6-25-44-35-17-13-33(14-18-35)42-27-36(39-37(42)31-19-23-41(24-20-31)28(3)43)30-9-15-34(16-10-30)45-26-21-29-7-11-32(38)12-8-29/h7-18,27,31H,4-6,19-26H2,1-3H3.

What are the key properties of 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone?

1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 629.25 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59699116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).