N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

C18H19N3O4 — CID 51159201

IUPACN-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1cc(C)cc(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19N3O4/c1-11-7-12(2)9-15(8-11)20-17(22)13(3)19-18(23)14-5-4-6-16(10-14)21(24)25/h4-10,13H,1-3H3,(H,19,23)(H,20,22)
InChIKeyYHESUDJPZIWSLK-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.97
Rot. Bonds5

About N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 51159201) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID51159201
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1cc(C)cc(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19N3O4/c1-11-7-12(2)9-15(8-11)20-17(22)13(3)19-18(23)14-5-4-6-16(10-14)21(24)25/h4-10,13H,1-3H3,(H,19,23)(H,20,22)
InChIKeyYHESUDJPZIWSLK-UHFFFAOYSA-N
XLogP2.97
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.97
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

3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
N-[1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 47030048
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 22782384
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (CID 51159201) is N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is Cc1cc(C)cc(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is YHESUDJPZIWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-7-12(2)9-15(8-11)20-17(22)13(3)19-18(23)14-5-4-6-16(10-14)21(24)25/h4-10,13H,1-3H3,(H,19,23)(H,20,22).
What are the key properties of N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 51159201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).