2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide

C17H18N4O4 — CID 54274791

IUPAC2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide
SMILESCN(C)C(=O)Nc1cccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H18N4O4/c1-20(2)17(23)19-14-5-3-4-12(10-14)11-16(22)18-13-6-8-15(9-7-13)21(24)25/h3-10H,11H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyRMQWRYIJILIRKB-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.87
Rot. Bonds5

About 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide

2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide (PubChem CID 54274791) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide
PubChem CID54274791
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide
SMILESCN(C)C(=O)Nc1cccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H18N4O4/c1-20(2)17(23)19-14-5-3-4-12(10-14)11-16(22)18-13-6-8-15(9-7-13)21(24)25/h3-10H,11H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyRMQWRYIJILIRKB-UHFFFAOYSA-N
XLogP2.87
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.87
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

2-[3-(dimethylcarbamoylamino)phenyl]-N-methylacetamide
CID 54207621
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
N-[3-(dimethylsulfamoyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 26289356
N-[3-(carbamoylamino)phenyl]-2-(4-nitrophenyl)acetamide
CID 34110855
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
N-(3-methylphenyl)-2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 42852606
N,N-diethyl-3-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 43010536
N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905849
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
N-[4-[acetyl(methyl)amino]phenyl]-2-(4-nitrophenyl)acetamide
CID 3250699
2-(4-nitrophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 34454824
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide (CID 54274791) is 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide is CN(C)C(=O)Nc1cccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is RMQWRYIJILIRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-20(2)17(23)19-14-5-3-4-12(10-14)11-16(22)18-13-6-8-15(9-7-13)21(24)25/h3-10H,11H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide?
2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 342.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 54274791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).