N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide

C17H16ClN3O4 — CID 108512739

IUPACN'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide
SMILESCCN(Cc1ccccc1)C(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN3O4/c1-2-20(11-12-6-4-3-5-7-12)17(23)16(22)19-13-8-9-14(18)15(10-13)21(24)25/h3-10H,2,11H2,1H3,(H,19,22)
InChIKeyBRFAYTWPVOJJNL-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.24
Rot. Bonds5

About N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide

N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide (PubChem CID 108512739) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide.

Molecular Properties

Compound NameN'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide
PubChem CID108512739
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC NameN'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide
SMILESCCN(Cc1ccccc1)C(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN3O4/c1-2-20(11-12-6-4-3-5-7-12)17(23)16(22)19-13-8-9-14(18)15(10-13)21(24)25/h3-10H,2,11H2,1H3,(H,19,22)
InChIKeyBRFAYTWPVOJJNL-UHFFFAOYSA-N
XLogP3.24
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
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'-butyl-N-(4-chloro-3-nitrophenyl)-N'-propyloxamide
CID 108512726
N'-benzyl-N'-ethyl-N-naphthalen-2-yloxamide
CID 108523235
N'-benzyl-N-(2,5-dichlorophenyl)-N'-ethyloxamide
CID 108500995
N'-benzyl-N-[4-(dimethylamino)phenyl]-N'-ethyloxamide
CID 108523230
N-(3H-benzimidazol-5-yl)-N'-benzyl-N'-ethyloxamide
CID 108523245
N-(4-chloro-3-nitrophenyl)-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108512851
4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991515
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678
N'-(4-chloro-3-nitrophenyl)-N-(4-phenoxyphenyl)oxamide
CID 108511578
N'-(3-chloro-4-fluorophenyl)-N-(4-chloro-3-nitrophenyl)oxamide
CID 108512810
N-(4-chloro-3-nitrophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108512821
N-(4-chloro-3-nitrophenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108512848

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide?
The IUPAC name of N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide (CID 108512739) is N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide.
What is the SMILES notation for N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide?
The canonical SMILES for N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide is CCN(Cc1ccccc1)C(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide?
The InChIKey is BRFAYTWPVOJJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-2-20(11-12-6-4-3-5-7-12)17(23)16(22)19-13-8-9-14(18)15(10-13)21(24)25/h3-10H,2,11H2,1H3,(H,19,22).
What are the key properties of N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide?
N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide has a molecular weight of 361.79 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide is sourced from PubChem (CID 108512739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).