N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide

C17H18N4O4 — CID 9274168

IUPACN-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide
SMILESCc1ccc(NC(=O)NC(=O)CNc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H18N4O4/c1-11-6-7-14(8-12(11)2)19-17(23)20-16(22)10-18-13-4-3-5-15(9-13)21(24)25/h3-9,18H,10H2,1-2H3,(H2,19,20,22,23)
InChIKeyHWGGSBRGGZGRRK-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.97
Rot. Bonds5

About N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide

N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide (PubChem CID 9274168) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide
PubChem CID9274168
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide
SMILESCc1ccc(NC(=O)NC(=O)CNc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H18N4O4/c1-11-6-7-14(8-12(11)2)19-17(23)20-16(22)10-18-13-4-3-5-15(9-13)21(24)25/h3-9,18H,10H2,1-2H3,(H2,19,20,22,23)
InChIKeyHWGGSBRGGZGRRK-UHFFFAOYSA-N
XLogP2.97
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.97
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-(3-nitroanilino)acetamide
CID 8933282
2-[3-(diethylsulfamoyl)-4-methylanilino]-N-(3-nitrophenyl)acetamide
CID 9100299
1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
CID 108879061
N-(2-methoxyphenyl)-2-(3-nitroanilino)acetamide
CID 9081418
1-(3-nitroanilino)propan-2-one
CID 141021170
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-2-(3-nitroanilino)acetamide
CID 46537107
N-(2-methoxyethyl)-2-(3-nitroanilino)acetamide
CID 113218646
N-(3,4-dimethylphenyl)-2-(3-fluoroanilino)acetamide
CID 9098883
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide
CID 87642861
2-(3,4-dimethylanilino)-N-(propylcarbamoyl)acetamide
CID 134008013

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide (CID 9274168) is N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide is Cc1ccc(NC(=O)NC(=O)CNc2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide?
The InChIKey is HWGGSBRGGZGRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-11-6-7-14(8-12(11)2)19-17(23)20-16(22)10-18-13-4-3-5-15(9-13)21(24)25/h3-9,18H,10H2,1-2H3,(H2,19,20,22,23).
What are the key properties of N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide?
N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide has a molecular weight of 342.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide is sourced from PubChem (CID 9274168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).