N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide

C18H19N3O4 — CID 95770462

IUPACN'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide
SMILESCc1cccc([C@H](C)NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H19N3O4/c1-11-6-4-9-16(12(11)2)13(3)19-17(22)18(23)20-14-7-5-8-15(10-14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyHPGVDCCRUMDZAK-ZDUSSCGKSA-N
MW341.37 g/mol
LogP3.03
Rot. Bonds4

About N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide

N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide (PubChem CID 95770462) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide
PubChem CID95770462
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide
SMILESCc1cccc([C@H](C)NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H19N3O4/c1-11-6-4-9-16(12(11)2)13(3)19-17(22)18(23)20-14-7-5-8-15(10-14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyHPGVDCCRUMDZAK-ZDUSSCGKSA-N
XLogP3.03
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
(2S)-2-(2,3-dimethylphenoxy)-N-(3-nitrophenyl)butanamide
CID 99958785
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
N-(2-chloroethyl)-N'-(3-nitrophenyl)oxamide
CID 108513255

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide?
The IUPAC name of N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide (CID 95770462) is N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide.
What is the SMILES notation for N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide?
The canonical SMILES for N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide is Cc1cccc([C@H](C)NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide?
The InChIKey is HPGVDCCRUMDZAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-6-4-9-16(12(11)2)13(3)19-17(22)18(23)20-14-7-5-8-15(10-14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide?
N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide has a molecular weight of 341.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide is sourced from PubChem (CID 95770462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).