N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide

C18H19N3O5 — CID 17191402

IUPACN-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=O)CCNC(=O)c2cccc(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-12-4-3-5-13(10-12)18(23)19-9-8-17(22)20-15-7-6-14(26-2)11-16(15)21(24)25/h3-7,10-11H,8-9H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyZFIIMHDFEYOXNH-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.67
Rot. Bonds7

About N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide

N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide (PubChem CID 17191402) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide
PubChem CID17191402
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=O)CCNC(=O)c2cccc(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-12-4-3-5-13(10-12)18(23)19-9-8-17(22)20-15-7-6-14(26-2)11-16(15)21(24)25/h3-7,10-11H,8-9H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyZFIIMHDFEYOXNH-UHFFFAOYSA-N
XLogP2.67
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
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 N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide 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

3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide
CID 17191720
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
3-methoxy-N-[3-(3-methylanilino)-3-oxopropyl]benzamide
CID 17226085
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136778
N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 31983699
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
N-[2-[(4-methoxybenzoyl)amino]ethyl]-3-methylbenzamide
CID 108537853
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide
CID 7565243

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide?
The IUPAC name of N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide (CID 17191402) is N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide?
The canonical SMILES for N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide is COc1ccc(NC(=O)CCNC(=O)c2cccc(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide?
The InChIKey is ZFIIMHDFEYOXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12-4-3-5-13(10-12)18(23)19-9-8-17(22)20-15-7-6-14(26-2)11-16(15)21(24)25/h3-7,10-11H,8-9H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide?
N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide has a molecular weight of 357.37 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide is sourced from PubChem (CID 17191402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).