3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

C39H49ClN4O2 — CID 66977610

About 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 66977610) has the molecular formula C39H49ClN4O2 and a molecular weight of 641.30 g/mol. Its IUPAC name is 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 66977610
• Molecular Formula: C39H49ClN4O2
• Molecular Weight: 641.30 g/mol
• Exact Mass: 640.35
• IUPAC Name: 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2C2CCN(C3CCCCC3)CC2)cc1
• InChI: InChI=1S/C39H49ClN4O2/c1-3-42(4-2)25-8-28-45-35-21-15-34(16-22-35)44-29-38(30-11-17-36(18-12-30)46-37-19-13-32(40)14-20-37)41-39(44)31-23-26-43(27-24-31)33-9-6-5-7-10-33/h11-22,29,31,33H,3-10,23-28H2,1-2H3
• InChIKey: QQDCIAYYFIAGFF-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.30
LogP ≤ 5	9.61
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 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 66977610) is 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2C2CCN(C3CCCCC3)CC2)cc1.

What is the InChIKey of 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is QQDCIAYYFIAGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClN4O2/c1-3-42(4-2)25-8-28-45-35-21-15-34(16-22-35)44-29-38(30-11-17-36(18-12-30)46-37-19-13-32(40)14-20-37)41-39(44)31-23-26-43(27-24-31)33-9-6-5-7-10-33/h11-22,29,31,33H,3-10,23-28H2,1-2H3.

What are the key properties of 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 641.30 g/mol, XLogP of 9.61, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 66977610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).