N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide

C17H17N3O4 — CID 884405

IUPACN-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
SMILESCC(=O)N(C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H17N3O4/c1-11-15(5-4-6-16(11)20(23)24)17(22)18-13-7-9-14(10-8-13)19(3)12(2)21/h4-10H,1-3H3,(H,18,22)
InChIKeyKDLNHKVNGFWRNA-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.14
Rot. Bonds4

About N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide

N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 884405) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
PubChem CID884405
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
SMILESCC(=O)N(C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H17N3O4/c1-11-15(5-4-6-16(11)20(23)24)17(22)18-13-7-9-14(10-8-13)19(3)12(2)21/h4-10H,1-3H3,(H,18,22)
InChIKeyKDLNHKVNGFWRNA-UHFFFAOYSA-N
XLogP3.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-(4-hydroxyphenyl)-N,2-dimethyl-3-nitrobenzamide
CID 28739109
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196166

Frequently Asked Questions

What is the IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide (CID 884405) is N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide is CC(=O)N(C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is KDLNHKVNGFWRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11-15(5-4-6-16(11)20(23)24)17(22)18-13-7-9-14(10-8-13)19(3)12(2)21/h4-10H,1-3H3,(H,18,22).
What are the key properties of N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide?
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 327.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 884405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).