3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide

C13H19N3O2 — CID 81075423

IUPAC3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide
SMILESCc1c(NC(=O)CC(C)CN)cccc1C(N)=O
InChIInChI=1S/C13H19N3O2/c1-8(7-14)6-12(17)16-11-5-3-4-10(9(11)2)13(15)18/h3-5,8H,6-7,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyVITFVRXQCYIUNO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.02
Rot. Bonds5

About 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide

3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide (PubChem CID 81075423) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide.

Molecular Properties

Compound Name3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide
PubChem CID81075423
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide
SMILESCc1c(NC(=O)CC(C)CN)cccc1C(N)=O
InChIInChI=1S/C13H19N3O2/c1-8(7-14)6-12(17)16-11-5-3-4-10(9(11)2)13(15)18/h3-5,8H,6-7,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyVITFVRXQCYIUNO-UHFFFAOYSA-N
XLogP1.02
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide 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

3-[(2-chloroacetyl)amino]-2-methylbenzamide
CID 43698457
2-[(4-amino-3-methylbutanoyl)amino]-N,N-dimethylbenzamide
CID 81075404
3-[[2-(tert-butylamino)acetyl]amino]-2-methylbenzamide
CID 78987092
4-amino-3-methyl-N-(2-propan-2-ylphenyl)butanamide
CID 81071847
2-methyl-3-(propan-2-ylamino)benzamide
CID 43694179
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497085
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
CID 61180394
3-[[2-(cyclopropylmethylamino)acetyl]amino]-2-methylbenzamide
CID 54925416
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzamide
CID 34568225
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide
CID 55246391

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide?
The IUPAC name of 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide (CID 81075423) is 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide.
What is the SMILES notation for 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide?
The canonical SMILES for 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide is Cc1c(NC(=O)CC(C)CN)cccc1C(N)=O.
What is the InChIKey of 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide?
The InChIKey is VITFVRXQCYIUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(7-14)6-12(17)16-11-5-3-4-10(9(11)2)13(15)18/h3-5,8H,6-7,14H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide?
3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methylbutanoyl)amino]-2-methylbenzamide is sourced from PubChem (CID 81075423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).