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

C27H29N3O2 — CID 18437923

IUPAC4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CNCc1ccc(O)c(O)c1
InChIInChI=1S/C27H29N3O2/c1-2-3-16-30-23(19-28-18-20-14-15-24(31)25(32)17-20)26(21-10-6-4-7-11-21)29-27(30)22-12-8-5-9-13-22/h4-15,17,28,31-32H,2-3,16,18-19H2,1H3
InChIKeyISNSJBNFTSZTHI-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.72
Rot. Bonds9

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

4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol (PubChem CID 18437923) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol
PubChem CID18437923
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CNCc1ccc(O)c(O)c1
InChIInChI=1S/C27H29N3O2/c1-2-3-16-30-23(19-28-18-20-14-15-24(31)25(32)17-20)26(21-10-6-4-7-11-21)29-27(30)22-12-8-5-9-13-22/h4-15,17,28,31-32H,2-3,16,18-19H2,1H3
InChIKeyISNSJBNFTSZTHI-UHFFFAOYSA-N
XLogP5.72
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol (CID 18437923) is 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CNCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is ISNSJBNFTSZTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-2-3-16-30-23(19-28-18-20-14-15-24(31)25(32)17-20)26(21-10-6-4-7-11-21)29-27(30)22-12-8-5-9-13-22/h4-15,17,28,31-32H,2-3,16,18-19H2,1H3.
What are the key properties of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol?
4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 427.55 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 18437923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).