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

C13H19N3O2 — CID 113416120

IUPAC4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)C(C)C(C)N)cc1
InChIInChI=1S/C13H19N3O2/c1-8(9(2)14)12(17)16-11-6-4-10(5-7-11)13(18)15-3/h4-9H,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXFUFTKMQOCODJD-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.97
Rot. Bonds4

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

4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide (PubChem CID 113416120) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide
PubChem CID113416120
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)C(C)C(C)N)cc1
InChIInChI=1S/C13H19N3O2/c1-8(9(2)14)12(17)16-11-6-4-10(5-7-11)13(18)15-3/h4-9H,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXFUFTKMQOCODJD-UHFFFAOYSA-N
XLogP0.97
TPSA84.22 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 ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2R)-2-aminopropanoyl]amino]-N-methylbenzamide
CID 78972443
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-methylbenzamide
CID 79011407
4-[(3-amino-2-methylbutanoyl)amino]benzamide
CID 113416058
3-amino-2-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 113416059
N-methyl-4-(2-methylpentanoylamino)benzamide
CID 75981619
4-[(2-amino-4-methoxybutanoyl)amino]-N-methylbenzamide
CID 55080716
4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide
CID 43702745
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003362
4-[2-[(4-chlorobenzoyl)amino]propanoylamino]-N-methylbenzamide
CID 51147091
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
CID 952336
4-hydrazinyl-N-methylbenzamide
CID 20649402

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide?
The IUPAC name of 4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide (CID 113416120) is 4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide.
What is the SMILES notation for 4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide?
The canonical SMILES for 4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)C(C)C(C)N)cc1.
What is the InChIKey of 4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide?
The InChIKey is XFUFTKMQOCODJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(9(2)14)12(17)16-11-6-4-10(5-7-11)13(18)15-3/h4-9H,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide?
4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide is sourced from PubChem (CID 113416120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).