4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride

C25H28ClN3O — CID 173456233

IUPAC4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride
SMILESCl.Nc1ccc(OC(CN2C=CN(CCc3ccccc3)C2)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O.ClH/c26-23-11-13-24(14-12-23)29-25(22-9-5-2-6-10-22)19-28-18-17-27(20-28)16-15-21-7-3-1-4-8-21;/h1-14,17-18,25H,15-16,19-20,26H2;1H
InChIKeyNMRMYCOOWWXRIZ-UHFFFAOYSA-N
MW421.97 g/mol
LogP5.10
Rot. Bonds8

About 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride

4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride (PubChem CID 173456233) has the molecular formula C25H28ClN3O and a molecular weight of 421.97 g/mol. Its IUPAC name is 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride.

Molecular Properties

Compound Name4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride
PubChem CID173456233
Molecular FormulaC25H28ClN3O
Molecular Weight421.97 g/mol
Exact Mass421.19
IUPAC Name4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride
SMILESCl.Nc1ccc(OC(CN2C=CN(CCc3ccccc3)C2)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O.ClH/c26-23-11-13-24(14-12-23)29-25(22-9-5-2-6-10-22)19-28-18-17-27(20-28)16-15-21-7-3-1-4-8-21;/h1-14,17-18,25H,15-16,19-20,26H2;1H
InChIKeyNMRMYCOOWWXRIZ-UHFFFAOYSA-N
XLogP5.10
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride 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-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride?
The IUPAC name of 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride (CID 173456233) is 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride.
What is the SMILES notation for 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride?
The canonical SMILES for 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride is Cl.Nc1ccc(OC(CN2C=CN(CCc3ccccc3)C2)c2ccccc2)cc1.
What is the InChIKey of 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride?
The InChIKey is NMRMYCOOWWXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O.ClH/c26-23-11-13-24(14-12-23)29-25(22-9-5-2-6-10-22)19-28-18-17-27(20-28)16-15-21-7-3-1-4-8-21;/h1-14,17-18,25H,15-16,19-20,26H2;1H.
What are the key properties of 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride?
4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-phenyl-2-[3-(2-phenylethyl)-2H-imidazol-1-yl]ethoxy]aniline;hydrochloride is sourced from PubChem (CID 173456233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).