N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide

C17H19N3O3 — CID 16797640

IUPACN-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
SMILESCc1ccc(CNC(=O)CCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-13-6-8-14(9-7-13)12-19-17(21)10-11-18-15-4-2-3-5-16(15)20(22)23/h2-9,18H,10-12H2,1H3,(H,19,21)
InChIKeyBBBIRSVHGNWYRB-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.02
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide

N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide (PubChem CID 16797640) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
PubChem CID16797640
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
SMILESCc1ccc(CNC(=O)CCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-13-6-8-14(9-7-13)12-19-17(21)10-11-18-15-4-2-3-5-16(15)20(22)23/h2-9,18H,10-12H2,1H3,(H,19,21)
InChIKeyBBBIRSVHGNWYRB-UHFFFAOYSA-N
XLogP3.02
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide 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

3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 51328735
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
CID 51328296
3-anilino-N-[(4-methylphenyl)methyl]propanamide
CID 109019803
3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 46521303
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46466120
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 55891492
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide (CID 16797640) is N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide is Cc1ccc(CNC(=O)CCNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide?
The InChIKey is BBBIRSVHGNWYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-13-6-8-14(9-7-13)12-19-17(21)10-11-18-15-4-2-3-5-16(15)20(22)23/h2-9,18H,10-12H2,1H3,(H,19,21).
What are the key properties of N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide?
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide has a molecular weight of 313.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16797640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).