N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide

C18H19N3O4 — CID 798434

IUPACN-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C18H19N3O4/c1-3-6-17(22)19-13-7-4-8-14(11-13)20-18(23)15-9-5-10-16(12(15)2)21(24)25/h4-5,7-11H,3,6H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyJNQXLYILGZKFCS-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.89
Rot. Bonds6

About N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide

N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 798434) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID798434
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C18H19N3O4/c1-3-6-17(22)19-13-7-4-8-14(11-13)20-18(23)15-9-5-10-16(12(15)2)21(24)25/h4-5,7-11H,3,6H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyJNQXLYILGZKFCS-UHFFFAOYSA-N
XLogP3.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.89
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-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide 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

Dinitolmide
CID 3092
Benzamide, N-(3-nitrophenyl)-
CID 78503
2-Nitro-6(5H)-phenanthridinone
CID 157180
(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylethylamine
CID 2794133
4'-Nitrobenzanilide
CID 76930
N-(2-Methyl-5-nitrophenyl)benzamide
CID 269062
Benzeneacetamide, N-(3-nitrophenyl)-
CID 531991
3-Amino-2-methyl-5-nitrobenzamide
CID 19141
4'-Nitro-p-toluanilide
CID 99257
N-(2-(Benzoylamino)-4-nitrophenyl)benzamide
CID 3655259
4-tert-butyl-N-(3-nitrophenyl)benzamide
CID 772637
4-Nitro-N-(3-((4-nitrobenzoyl)amino)phenyl)benzamide
CID 5022541

Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide (CID 798434) is N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide is CCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is JNQXLYILGZKFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-3-6-17(22)19-13-7-4-8-14(11-13)20-18(23)15-9-5-10-16(12(15)2)21(24)25/h4-5,7-11H,3,6H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide?
N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylamino)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 798434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).