4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide

C13H18N4O4 — CID 78969756

IUPAC4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC(C)C(=O)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O4/c1-8(13(19)16(3)4)15-10-6-5-9(12(18)14-2)7-11(10)17(20)21/h5-8,15H,1-4H3,(H,14,18)
InChIKeyNKPSVCLVODBTTN-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.84
Rot. Bonds5

About 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide

4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide (PubChem CID 78969756) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
PubChem CID78969756
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC(C)C(=O)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O4/c1-8(13(19)16(3)4)15-10-6-5-9(12(18)14-2)7-11(10)17(20)21/h5-8,15H,1-4H3,(H,14,18)
InChIKeyNKPSVCLVODBTTN-UHFFFAOYSA-N
XLogP0.84
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide
CID 103111493
4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide (CID 78969756) is 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC(C)C(=O)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide?
The InChIKey is NKPSVCLVODBTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8(13(19)16(3)4)15-10-6-5-9(12(18)14-2)7-11(10)17(20)21/h5-8,15H,1-4H3,(H,14,18).
What are the key properties of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide?
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 78969756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).