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

C32H37Cl2N3O2 — CID 59699013

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

3-[4-[2-butyl-1-[4-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59699013) has the molecular formula C32H37Cl2N3O2 and a molecular weight of 566.57 g/mol. Its IUPAC name is 3-[4-[2-butyl-1-[4-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-butyl-1-[4-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 59699013
• Molecular Formula: C32H37Cl2N3O2
• Molecular Weight: 566.57 g/mol
• Exact Mass: 565.23
• IUPAC Name: 3-[4-[2-butyl-1-[4-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C32H37Cl2N3O2/c1-4-7-9-32-35-31(24-10-14-26(15-11-24)38-21-8-20-36(5-2)6-3)23-37(32)25-12-16-27(17-13-25)39-28-18-19-29(33)30(34)22-28/h10-19,22-23H,4-9,20-21H2,1-3H3
• InChIKey: OJXPMPFLMIKJKU-UHFFFAOYSA-N
• XLogP: 9.09
• 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	566.57
LogP ≤ 5	9.09
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-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[2-butyl-1-[4-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 59699013) is 3-[4-[2-butyl-1-[4-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

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

The canonical SMILES for 3-[4-[2-butyl-1-[4-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is OJXPMPFLMIKJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O2/c1-4-7-9-32-35-31(24-10-14-26(15-11-24)38-21-8-20-36(5-2)6-3)23-37(32)25-12-16-27(17-13-25)39-28-18-19-29(33)30(34)22-28/h10-19,22-23H,4-9,20-21H2,1-3H3.

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

3-[4-[2-butyl-1-[4-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 566.57 g/mol, XLogP of 9.09, 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-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).