4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol

C35H37N3O2 — CID 69326576

About 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol

4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol (PubChem CID 69326576) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol
• PubChem CID: 69326576
• Molecular Formula: C35H37N3O2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.29
• IUPAC Name: 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol
• SMILES: CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccccc1)C(C)c1ccc(O)cc1O
• InChI: InChI=1S/C35H37N3O2/c1-3-4-22-38-32(34(28-16-10-6-11-17-28)36-35(38)29-18-12-7-13-19-29)25-37(24-27-14-8-5-9-15-27)26(2)31-21-20-30(39)23-33(31)40/h5-21,23,26,39-40H,3-4,22,24-25H2,1-2H3
• InChIKey: ZZSVSFZCTRUHDB-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 61.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol?

The IUPAC name of 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol (CID 69326576) is 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol.

What is the SMILES notation for 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol?

The canonical SMILES for 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccccc1)C(C)c1ccc(O)cc1O.

What is the InChIKey of 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol?

The InChIKey is ZZSVSFZCTRUHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O2/c1-3-4-22-38-32(34(28-16-10-6-11-17-28)36-35(38)29-18-12-7-13-19-29)25-37(24-27-14-8-5-9-15-27)26(2)31-21-20-30(39)23-33(31)40/h5-21,23,26,39-40H,3-4,22,24-25H2,1-2H3.

What are the key properties of 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol?

4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol has a molecular weight of 531.70 g/mol, XLogP of 8.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[benzyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 69326576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).