4-(2-aminobutanoylamino)-3-methylbenzamide

C12H17N3O2 — CID 43706667

IUPAC4-(2-aminobutanoylamino)-3-methylbenzamide
SMILESCCC(N)C(=O)Nc1ccc(C(N)=O)cc1C
InChIInChI=1S/C12H17N3O2/c1-3-9(13)12(17)15-10-5-4-8(11(14)16)6-7(10)2/h4-6,9H,3,13H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyNTBKDQIKZJMKBF-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.77
Rot. Bonds4

About 4-(2-aminobutanoylamino)-3-methylbenzamide

4-(2-aminobutanoylamino)-3-methylbenzamide (PubChem CID 43706667) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(2-aminobutanoylamino)-3-methylbenzamide.

Molecular Properties

Compound Name4-(2-aminobutanoylamino)-3-methylbenzamide
PubChem CID43706667
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-(2-aminobutanoylamino)-3-methylbenzamide
SMILESCCC(N)C(=O)Nc1ccc(C(N)=O)cc1C
InChIInChI=1S/C12H17N3O2/c1-3-9(13)12(17)15-10-5-4-8(11(14)16)6-7(10)2/h4-6,9H,3,13H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyNTBKDQIKZJMKBF-UHFFFAOYSA-N
XLogP0.77
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide
CID 61178927
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide
CID 79025228
N-(4-acetamido-3-methylphenyl)-2-aminobutanamide
CID 43698853
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide
CID 119711747
3-methyl-4-(3-oxobutanoylamino)benzamide
CID 61251334
4-[(2-chloro-2-phenylacetyl)amino]-3-methylbenzamide
CID 43698893
3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide
CID 79024817
(2S)-2-amino-N-(3-hydroxy-2,4-dimethylphenyl)butanamide
CID 79024730

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutanoylamino)-3-methylbenzamide?
The IUPAC name of 4-(2-aminobutanoylamino)-3-methylbenzamide (CID 43706667) is 4-(2-aminobutanoylamino)-3-methylbenzamide.
What is the SMILES notation for 4-(2-aminobutanoylamino)-3-methylbenzamide?
The canonical SMILES for 4-(2-aminobutanoylamino)-3-methylbenzamide is CCC(N)C(=O)Nc1ccc(C(N)=O)cc1C.
What is the InChIKey of 4-(2-aminobutanoylamino)-3-methylbenzamide?
The InChIKey is NTBKDQIKZJMKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-9(13)12(17)15-10-5-4-8(11(14)16)6-7(10)2/h4-6,9H,3,13H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 4-(2-aminobutanoylamino)-3-methylbenzamide?
4-(2-aminobutanoylamino)-3-methylbenzamide has a molecular weight of 235.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutanoylamino)-3-methylbenzamide is sourced from PubChem (CID 43706667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).