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

C12H16N4O4 — CID 106345938

IUPAC3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
SMILESCC(C)C(Nc1cc(C(N)=O)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C12H16N4O4/c1-6(2)10(12(14)18)15-8-5-7(11(13)17)3-4-9(8)16(19)20/h3-6,10,15H,1-2H3,(H2,13,17)(H2,14,18)
InChIKeyMIFIMZIZZNUUTQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.62
Rot. Bonds6

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

3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide (PubChem CID 106345938) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
PubChem CID106345938
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
SMILESCC(C)C(Nc1cc(C(N)=O)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C12H16N4O4/c1-6(2)10(12(14)18)15-8-5-7(11(13)17)3-4-9(8)16(19)20/h3-6,10,15H,1-2H3,(H2,13,17)(H2,14,18)
InChIKeyMIFIMZIZZNUUTQ-UHFFFAOYSA-N
XLogP0.62
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.62
H-Bond Donors ≤ 53
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

(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
3-(1-cyclopentylethylamino)-4-nitrobenzamide
CID 82995881
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
CID 106345786
4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82991891
4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide?
The IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide (CID 106345938) is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide?
The canonical SMILES for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide is CC(C)C(Nc1cc(C(N)=O)ccc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide?
The InChIKey is MIFIMZIZZNUUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-6(2)10(12(14)18)15-8-5-7(11(13)17)3-4-9(8)16(19)20/h3-6,10,15H,1-2H3,(H2,13,17)(H2,14,18).
What are the key properties of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide?
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide has a molecular weight of 280.28 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide is sourced from PubChem (CID 106345938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).