N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide

C17H18N4O4 — CID 71894770

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide
SMILESCN(C)c1ccc(CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O4/c1-20(2)14-8-6-12(7-9-14)11-18-16(22)17(23)19-13-4-3-5-15(10-13)21(24)25/h3-10H,11H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyPCBMBVURCXTSKF-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.92
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide

N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide (PubChem CID 71894770) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide
PubChem CID71894770
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide
SMILESCN(C)c1ccc(CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O4/c1-20(2)14-8-6-12(7-9-14)11-18-16(22)17(23)19-13-4-3-5-15(10-13)21(24)25/h3-10H,11H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyPCBMBVURCXTSKF-UHFFFAOYSA-N
XLogP1.92
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[2-[4-(dimethylamino)phenyl]ethyl]-N'-(3-nitrophenyl)oxamide
CID 16891544
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30774166
N-(2-chloroethyl)-N'-(3-nitrophenyl)oxamide
CID 108513255
N'-naphthalen-1-yl-N-(3-nitrophenyl)oxamide
CID 108513330
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(3-nitrophenyl)oxamide
CID 41398381
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
CID 17383830
N-(5-hydroxypentyl)-N'-(3-nitrophenyl)oxamide
CID 108513314
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
N'-[4-(dimethylamino)phenyl]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 2300942

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide (CID 71894770) is N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide is CN(C)c1ccc(CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide?
The InChIKey is PCBMBVURCXTSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-20(2)14-8-6-12(7-9-14)11-18-16(22)17(23)19-13-4-3-5-15(10-13)21(24)25/h3-10H,11H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide?
N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide has a molecular weight of 342.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide is sourced from PubChem (CID 71894770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).