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

C13H18N4O4 — CID 103111493

IUPAC4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide
SMILESCCN(C)C(=O)C(C)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-4-16(3)13(19)8(2)15-10-6-5-9(12(14)18)7-11(10)17(20)21/h5-8,15H,4H2,1-3H3,(H2,14,18)
InChIKeyMKSBOGRMLZYDIC-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.97
Rot. Bonds6

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

4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide (PubChem CID 103111493) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide
PubChem CID103111493
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide
SMILESCCN(C)C(=O)C(C)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-4-16(3)13(19)8(2)15-10-6-5-9(12(14)18)7-11(10)17(20)21/h5-8,15H,4H2,1-3H3,(H2,14,18)
InChIKeyMKSBOGRMLZYDIC-UHFFFAOYSA-N
XLogP0.97
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.97
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'}

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Related Compounds

4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
2-(2-amino-4-nitroanilino)-N-ethyl-N-methylpropanamide
CID 103106754
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
CID 61221657
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82991891
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide
CID 24508455
ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
CID 10593029

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide (CID 103111493) is 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide is CCN(C)C(=O)C(C)Nc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide?
The InChIKey is MKSBOGRMLZYDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-4-16(3)13(19)8(2)15-10-6-5-9(12(14)18)7-11(10)17(20)21/h5-8,15H,4H2,1-3H3,(H2,14,18).
What are the key properties of 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide?
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide is sourced from PubChem (CID 103111493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).