3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

C33H40ClN3O2 — CID 25144844

About 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 25144844) has the molecular formula C33H40ClN3O2 and a molecular weight of 546.16 g/mol. Its IUPAC name is 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 25144844
• Molecular Formula: C33H40ClN3O2
• Molecular Weight: 546.16 g/mol
• Exact Mass: 545.28
• IUPAC Name: 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)c(C)n1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C33H40ClN3O2/c1-5-8-10-32-35-33(26-11-17-29(18-12-26)38-24-9-23-36(6-2)7-3)25(4)37(32)28-15-21-31(22-16-28)39-30-19-13-27(34)14-20-30/h11-22H,5-10,23-24H2,1-4H3
• InChIKey: GOKMRUDQKCCPKA-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.16
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 25144844) is 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)c(C)n1-c1ccc(Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is GOKMRUDQKCCPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O2/c1-5-8-10-32-35-33(26-11-17-29(18-12-26)38-24-9-23-36(6-2)7-3)25(4)37(32)28-15-21-31(22-16-28)39-30-19-13-27(34)14-20-30/h11-22H,5-10,23-24H2,1-4H3.

What are the key properties of 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 546.16 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-5-methylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 25144844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).