4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide

C13H19N3O2 — CID 54871424

IUPAC4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C(C)N)cc1
InChIInChI=1S/C13H19N3O2/c1-9(14)13(18)16(3)8-10-4-6-11(7-5-10)12(17)15-2/h4-7,9H,8,14H2,1-3H3,(H,15,17)
InChIKeyXJKKKTNTWBZPBY-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.35
Rot. Bonds4

About 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide

4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide (PubChem CID 54871424) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
PubChem CID54871424
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C(C)N)cc1
InChIInChI=1S/C13H19N3O2/c1-9(14)13(18)16(3)8-10-4-6-11(7-5-10)12(17)15-2/h4-7,9H,8,14H2,1-3H3,(H,15,17)
InChIKeyXJKKKTNTWBZPBY-UHFFFAOYSA-N
XLogP0.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 114014417
(2R)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 78973192
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 61146195
(2R)-2-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119268141
benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate
CID 8965653
2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide
CID 8965792
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
CID 60699252
4-[[(3-amino-2,2-dimethylpropanoyl)-methylamino]methyl]-N-methylbenzamide;hydrochloride
CID 119694216
N-methyl-4-[[methyl-[(2R)-2-phenoxybutanoyl]amino]methyl]benzamide
CID 8965470
(2R)-2-amino-N-(furan-3-ylmethyl)-N-methylpropanamide
CID 78973579
N-methyl-4-[[methyl(sulfamoyl)amino]methyl]benzamide
CID 112684258
N-methyl-4-[[methyl-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]methyl]benzamide
CID 94821305

Frequently Asked Questions

What is the IUPAC name of 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide (CID 54871424) is 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)C(C)N)cc1.
What is the InChIKey of 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide?
The InChIKey is XJKKKTNTWBZPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(14)13(18)16(3)8-10-4-6-11(7-5-10)12(17)15-2/h4-7,9H,8,14H2,1-3H3,(H,15,17).
What are the key properties of 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide?
4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 54871424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).