3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

C32H38ClN3O3 — CID 59699123

About 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59699123) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 59699123
• Molecular Formula: C32H38ClN3O3
• Molecular Weight: 548.13 g/mol
• Exact Mass: 547.26
• IUPAC Name: 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2COC)cc1
• InChI: InChI=1S/C32H38ClN3O3/c1-4-35(5-2)20-6-21-38-30-17-13-28(14-18-30)36-23-31(34-32(36)24-37-3)26-9-15-29(16-10-26)39-22-19-25-7-11-27(33)12-8-25/h7-18,23H,4-6,19-22,24H2,1-3H3
• InChIKey: MRSSIFJLZXFGND-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.13
LogP ≤ 5	7.07
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-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 59699123) is 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

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

The canonical SMILES for 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2COC)cc1.

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

The InChIKey is MRSSIFJLZXFGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O3/c1-4-35(5-2)20-6-21-38-30-17-13-28(14-18-30)36-23-31(34-32(36)24-37-3)26-9-15-29(16-10-26)39-22-19-25-7-11-27(33)12-8-25/h7-18,23H,4-6,19-22,24H2,1-3H3.

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

3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 548.13 g/mol, XLogP of 7.07, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).