N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide

C28H27N3O3 — CID 23648261

IUPACN-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc1OC
InChIInChI=1S/C28H27N3O3/c1-33-26-15-13-23(17-27(26)34-2)30-18-19-8-10-21(11-9-19)28(32)31-25-16-22(12-14-24(25)29)20-6-4-3-5-7-20/h3-17,30H,18,29H2,1-2H3,(H,31,32)
InChIKeyCJAZHUOEOHACOU-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.82
Rot. Bonds8

About N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide

N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide (PubChem CID 23648261) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
PubChem CID23648261
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc1OC
InChIInChI=1S/C28H27N3O3/c1-33-26-15-13-23(17-27(26)34-2)30-18-19-8-10-21(11-9-19)28(32)31-25-16-22(12-14-24(25)29)20-6-4-3-5-7-20/h3-17,30H,18,29H2,1-2H3,(H,31,32)
InChIKeyCJAZHUOEOHACOU-UHFFFAOYSA-N
XLogP5.82
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide 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 N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The IUPAC name of N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide (CID 23648261) is N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide is COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc1OC.
What is the InChIKey of N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The InChIKey is CJAZHUOEOHACOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-33-26-15-13-23(17-27(26)34-2)30-18-19-8-10-21(11-9-19)28(32)31-25-16-22(12-14-24(25)29)20-6-4-3-5-7-20/h3-17,30H,18,29H2,1-2H3,(H,31,32).
What are the key properties of N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide has a molecular weight of 453.54 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-phenylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide is sourced from PubChem (CID 23648261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).