3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide

C13H19N3O2 — CID 113266675

IUPAC3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(N)=O)C(C)C)cc1N
InChIInChI=1S/C13H19N3O2/c1-7(2)11(12(15)17)16-13(18)9-5-4-8(3)10(14)6-9/h4-7,11H,14H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyTVSRWZKXOWHXEQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.82
Rot. Bonds4

About 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide

3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide (PubChem CID 113266675) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
PubChem CID113266675
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(N)=O)C(C)C)cc1N
InChIInChI=1S/C13H19N3O2/c1-7(2)11(12(15)17)16-13(18)9-5-4-8(3)10(14)6-9/h4-7,11H,14H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyTVSRWZKXOWHXEQ-UHFFFAOYSA-N
XLogP0.82
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide
CID 113268975
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
3-amino-N-butan-2-yl-4-methylbenzamide
CID 16771437
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methyl-4-(methylamino)benzamide
CID 106347135
3-amino-N-(3-ethylpentan-2-yl)-4-methylbenzamide
CID 63842494
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 93081126
3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide
CID 106343679
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
3-amino-N-(1-cyclopropylethyl)-4-methylbenzamide
CID 43533090
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 124589162
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methylbenzamide
CID 43696642

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide?
The IUPAC name of 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide (CID 113266675) is 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC(C(N)=O)C(C)C)cc1N.
What is the InChIKey of 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide?
The InChIKey is TVSRWZKXOWHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-7(2)11(12(15)17)16-13(18)9-5-4-8(3)10(14)6-9/h4-7,11H,14H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide?
3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 113266675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).