2-(3-methyl-4-nitroanilino)-N-phenylpropanamide

C16H17N3O3 — CID 133310966

IUPAC2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
SMILESCc1cc(NC(C)C(=O)Nc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O3/c1-11-10-14(8-9-15(11)19(21)22)17-12(2)16(20)18-13-6-4-3-5-7-13/h3-10,12,17H,1-2H3,(H,18,20)
InChIKeyQFGZKLBSICDXCI-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.34
Rot. Bonds5

About 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide

2-(3-methyl-4-nitroanilino)-N-phenylpropanamide (PubChem CID 133310966) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide.

Molecular Properties

Compound Name2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
PubChem CID133310966
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
SMILESCc1cc(NC(C)C(=O)Nc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O3/c1-11-10-14(8-9-15(11)19(21)22)17-12(2)16(20)18-13-6-4-3-5-7-13/h3-10,12,17H,1-2H3,(H,18,20)
InChIKeyQFGZKLBSICDXCI-UHFFFAOYSA-N
XLogP3.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.34
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

(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358
2-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
3-amino-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 62669120
2-(3,4-difluoroanilino)-N-phenylpropanamide
CID 43088769
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
CID 46799452
(2S)-N-naphthalen-2-yl-2-(3-nitroanilino)propanamide
CID 9345649
2-anilino-N-(2,4,6-trimethylphenyl)propanamide
CID 78666778
(2R)-N-(2,5-dimethylphenyl)-2-(3-nitroanilino)propanamide
CID 9274186
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463
2-(2-fluoro-4-nitroanilino)-N-phenylpropanamide
CID 133311026
2-methyl-N-[4-[[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]propanamide
CID 32737357

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide?
The IUPAC name of 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide (CID 133310966) is 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide.
What is the SMILES notation for 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide?
The canonical SMILES for 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide is Cc1cc(NC(C)C(=O)Nc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide?
The InChIKey is QFGZKLBSICDXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11-10-14(8-9-15(11)19(21)22)17-12(2)16(20)18-13-6-4-3-5-7-13/h3-10,12,17H,1-2H3,(H,18,20).
What are the key properties of 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide?
2-(3-methyl-4-nitroanilino)-N-phenylpropanamide has a molecular weight of 299.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitroanilino)-N-phenylpropanamide is sourced from PubChem (CID 133310966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).