2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline

C29H26ClN5 — CID 72544871

IUPAC2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline
SMILESNc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccc4)cc3N)ccc2Cl)cc1
InChIInChI=1S/C29H26ClN5/c30-28-13-12-25(15-27(28)21-8-10-24(31)11-9-21)34-17-26-16-33-19-35(26)18-23-7-6-22(14-29(23)32)20-4-2-1-3-5-20/h1-16,19,34H,17-18,31-32H2
InChIKeyRHUSDZDDIXHJFH-UHFFFAOYSA-N
MW480.02 g/mol
LogP6.70
Rot. Bonds7

About 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline

2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline (PubChem CID 72544871) has the molecular formula C29H26ClN5 and a molecular weight of 480.02 g/mol. Its IUPAC name is 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline.

Molecular Properties

Compound Name2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline
PubChem CID72544871
Molecular FormulaC29H26ClN5
Molecular Weight480.02 g/mol
Exact Mass479.19
IUPAC Name2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline
SMILESNc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccc4)cc3N)ccc2Cl)cc1
InChIInChI=1S/C29H26ClN5/c30-28-13-12-25(15-27(28)21-8-10-24(31)11-9-21)34-17-26-16-33-19-35(26)18-23-7-6-22(14-29(23)32)20-4-2-1-3-5-20/h1-16,19,34H,17-18,31-32H2
InChIKeyRHUSDZDDIXHJFH-UHFFFAOYSA-N
XLogP6.70
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.02
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The IUPAC name of 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline (CID 72544871) is 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline.
What is the SMILES notation for 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The canonical SMILES for 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline is Nc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccc4)cc3N)ccc2Cl)cc1.
What is the InChIKey of 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The InChIKey is RHUSDZDDIXHJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5/c30-28-13-12-25(15-27(28)21-8-10-24(31)11-9-21)34-17-26-16-33-19-35(26)18-23-7-6-22(14-29(23)32)20-4-2-1-3-5-20/h1-16,19,34H,17-18,31-32H2.
What are the key properties of 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline?
2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline has a molecular weight of 480.02 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(4-aminophenyl)-4-chloroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline is sourced from PubChem (CID 72544871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).