benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate

C24H22N2O5 — CID 9172228

IUPACbenzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22N2O5/c1-17-12-13-20(21(16-17)26(29)30)25-22(27)14-15-23(28)31-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,24H,14-15H2,1H3,(H,25,27)
InChIKeyFZURJSSCPIJINN-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.95
Rot. Bonds8

About benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate

benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate (PubChem CID 9172228) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
PubChem CID9172228
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namebenzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22N2O5/c1-17-12-13-20(21(16-17)26(29)30)25-22(27)14-15-23(28)31-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,24H,14-15H2,1H3,(H,25,27)
InChIKeyFZURJSSCPIJINN-UHFFFAOYSA-N
XLogP4.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2940631
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
benzhydryl 4-(3-methylanilino)-4-oxobutanoate
CID 126185876
benzhydryl 4-(3-nitroanilino)-4-oxobutanoate
CID 1310271
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
CID 46795182
N-(4-methyl-2-nitrophenyl)-4-(2-methylphenoxy)butanamide
CID 19173344
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
The IUPAC name of benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate (CID 9172228) is benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
The canonical SMILES for benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate is Cc1ccc(NC(=O)CCC(=O)OC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
The InChIKey is FZURJSSCPIJINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-17-12-13-20(21(16-17)26(29)30)25-22(27)14-15-23(28)31-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,24H,14-15H2,1H3,(H,25,27).
What are the key properties of benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate has a molecular weight of 418.45 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 9172228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).