2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide

C17H19N3O3 — CID 46799647

IUPAC2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide
SMILESCc1cccc(NC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H19N3O3/c1-11-5-4-6-16(12(11)2)18-13(3)17(21)19-14-7-9-15(10-8-14)20(22)23/h4-10,13,18H,1-3H3,(H,19,21)
InChIKeyOLTBLUALADETLF-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.65
Rot. Bonds5

About 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide

2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide (PubChem CID 46799647) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide
PubChem CID46799647
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide
SMILESCc1cccc(NC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H19N3O3/c1-11-5-4-6-16(12(11)2)18-13(3)17(21)19-14-7-9-15(10-8-14)20(22)23/h4-10,13,18H,1-3H3,(H,19,21)
InChIKeyOLTBLUALADETLF-UHFFFAOYSA-N
XLogP3.65
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.65
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'}

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Related Compounds

2-methyl-N-[4-[[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]propanamide
CID 32737357
2-(2,3-dimethylanilino)-N-(3-methylphenyl)propanamide
CID 46757400
2-(4-fluoroanilino)-N-(4-nitrophenyl)propanamide
CID 47005812
(2R)-2-(2,6-dimethylphenoxy)-N-(4-nitrophenyl)propanamide
CID 9297382
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841
2-(2-fluoro-4-nitroanilino)-N-phenylpropanamide
CID 133311026
2-(2,3-dimethylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 46757405
2-(2,3-dimethylanilino)propanoic acid
CID 13138172
(2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 30335335
4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
CID 60582964
(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide
CID 25408377
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
CID 46799452

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide?
The IUPAC name of 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide (CID 46799647) is 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide is Cc1cccc(NC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide?
The InChIKey is OLTBLUALADETLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-5-4-6-16(12(11)2)18-13(3)17(21)19-14-7-9-15(10-8-14)20(22)23/h4-10,13,18H,1-3H3,(H,19,21).
What are the key properties of 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide?
2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide has a molecular weight of 313.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 46799647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).