2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide

C16H16ClN3O3 — CID 46799452

IUPAC2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
SMILESCc1ccc(NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-10-6-7-13(9-15(10)17)18-11(2)16(21)19-12-4-3-5-14(8-12)20(22)23/h3-9,11,18H,1-2H3,(H,19,21)
InChIKeyVNZDPJBQRWELPP-UHFFFAOYSA-N
MW333.78 g/mol
LogP4.00
Rot. Bonds5

About 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide

2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide (PubChem CID 46799452) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
PubChem CID46799452
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
SMILESCc1ccc(NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-10-6-7-13(9-15(10)17)18-11(2)16(21)19-12-4-3-5-14(8-12)20(22)23/h3-9,11,18H,1-2H3,(H,19,21)
InChIKeyVNZDPJBQRWELPP-UHFFFAOYSA-N
XLogP4.00
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 54.00
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

(2S)-N-naphthalen-2-yl-2-(3-nitroanilino)propanamide
CID 9345649
(2R)-N-(2,5-dimethylphenyl)-2-(3-nitroanilino)propanamide
CID 9274186
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
(2R)-2-(3-chloro-4-methylanilino)-N-(3-cyanophenyl)propanamide
CID 7509535
(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide
CID 25473815
N-cyclopropyl-4-[[1-(3-nitroanilino)-1-oxopropan-2-yl]amino]benzamide
CID 55511519
(2R)-2-(3-nitroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 9274223
(2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide
CID 25340293
N-(3-nitrophenyl)-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248679
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
2-[4-(2-methoxyphenoxy)anilino]-N-(3-nitrophenyl)propanamide
CID 134032594
(2S)-2-(3-nitroanilino)-N-(2-phenylphenyl)propanamide
CID 9345580

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide (CID 46799452) is 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide is Cc1ccc(NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide?
The InChIKey is VNZDPJBQRWELPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-10-6-7-13(9-15(10)17)18-11(2)16(21)19-12-4-3-5-14(8-12)20(22)23/h3-9,11,18H,1-2H3,(H,19,21).
What are the key properties of 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide?
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide has a molecular weight of 333.78 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 46799452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).