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

C13H19N3O2 — CID 113268975

IUPAC4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(C)C)ccc1N
InChIInChI=1S/C13H19N3O2/c1-7(2)11(12(15)17)16-13(18)9-4-5-10(14)8(3)6-9/h4-7,11H,14H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyRAALWLBVAWTQKX-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.82
Rot. Bonds4

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

4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide (PubChem CID 113268975) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide
PubChem CID113268975
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(C)C)ccc1N
InChIInChI=1S/C13H19N3O2/c1-7(2)11(12(15)17)16-13(18)9-4-5-10(14)8(3)6-9/h4-7,11H,14H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyRAALWLBVAWTQKX-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

3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
CID 113266675
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methyl-4-(methylamino)benzamide
CID 106347135
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 124589162
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
4-amino-3-methyl-N-(3-methylpentan-2-yl)benzamide
CID 54950141
4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide
CID 113269006
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
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
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 93081057
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
N-(1-amino-3-methyl-1-oxobutan-2-yl)pyridine-4-carboxamide
CID 77389901

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide?
The IUPAC name of 4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide (CID 113268975) is 4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide?
The canonical SMILES for 4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide is Cc1cc(C(=O)NC(C(N)=O)C(C)C)ccc1N.
What is the InChIKey of 4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide?
The InChIKey is RAALWLBVAWTQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-7(2)11(12(15)17)16-13(18)9-4-5-10(14)8(3)6-9/h4-7,11H,14H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of 4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide?
4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-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 4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 113268975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).