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

C31H36ClN3O3 — CID 126704820

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

3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 126704820) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 126704820
• Molecular Formula: C31H36ClN3O3
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.24
• IUPAC Name: 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCOCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H36ClN3O3/c1-4-34(5-2)20-7-21-37-27-14-8-24(9-15-27)30-22-35(31(33-30)23-36-6-3)26-12-18-29(19-13-26)38-28-16-10-25(32)11-17-28/h8-19,22H,4-7,20-21,23H2,1-3H3
• InChIKey: CBYMHWDDORXFMT-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	7.63
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-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 126704820) is 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

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

The canonical SMILES for 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is CCOCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.

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

The InChIKey is CBYMHWDDORXFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-4-34(5-2)20-7-21-37-27-14-8-24(9-15-27)30-22-35(31(33-30)23-36-6-3)26-12-18-29(19-13-26)38-28-16-10-25(32)11-17-28/h8-19,22H,4-7,20-21,23H2,1-3H3.

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

3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 534.10 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 126704820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).