2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline

C23H28ClN3O — CID 154357337

About 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline

2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline (PubChem CID 154357337) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline
• PubChem CID: 154357337
• Molecular Formula: C23H28ClN3O
• Molecular Weight: 397.95 g/mol
• Exact Mass: 397.19
• IUPAC Name: 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline
• SMILES: CCCCc1nc(Cl)c(COCC)n1Cc1ccc(-c2ccccc2N)cc1
• InChI: InChI=1S/C23H28ClN3O/c1-3-5-10-22-26-23(24)21(16-28-4-2)27(22)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)25/h6-9,11-14H,3-5,10,15-16,25H2,1-2H3
• InChIKey: MNHVQFSGJPXAHO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 53.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.95
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline?

The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline (CID 154357337) is 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline.

What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline?

The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline is CCCCc1nc(Cl)c(COCC)n1Cc1ccc(-c2ccccc2N)cc1.

What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline?

The InChIKey is MNHVQFSGJPXAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-3-5-10-22-26-23(24)21(16-28-4-2)27(22)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)25/h6-9,11-14H,3-5,10,15-16,25H2,1-2H3.

What are the key properties of 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline?

2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline has a molecular weight of 397.95 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline is sourced from PubChem (CID 154357337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).