methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate

C13H18N2O3 — CID 54997083

IUPACmethyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1cccc(N)c1C
InChIInChI=1S/C13H18N2O3/c1-9-10(5-4-6-11(9)14)13(17)15(2)8-7-12(16)18-3/h4-6H,7-8,14H2,1-3H3
InChIKeyCEQSPCOLUMCHJW-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.21
Rot. Bonds4

About methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate

methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate (PubChem CID 54997083) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate
PubChem CID54997083
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1cccc(N)c1C
InChIInChI=1S/C13H18N2O3/c1-9-10(5-4-6-11(9)14)13(17)15(2)8-7-12(16)18-3/h4-6H,7-8,14H2,1-3H3
InChIKeyCEQSPCOLUMCHJW-UHFFFAOYSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N,2-dimethyl-N-(2-methylsulfonylethyl)benzamide
CID 79842599
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
3-amino-2-methoxy-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913762
methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
CID 71683330
3-amino-N-[(2-methoxyphenyl)methyl]-N,2-dimethylbenzamide
CID 61112078
methyl 3-[methyl-[2-(propan-2-ylamino)benzoyl]amino]propanoate
CID 63108513
3-amino-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzamide
CID 43527192
3-amino-N-[(3-hydroxyphenyl)methyl]-N,2-dimethylbenzamide
CID 61115143
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
methyl 3-[(3-hydroxynaphthalene-2-carbonyl)-methylamino]propanoate
CID 61030402
ethyl 2-[(3-amino-2-methylbenzoyl)amino]acetate
CID 60812497
3-amino-N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylbenzamide
CID 61118428

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate (CID 54997083) is methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate is COC(=O)CCN(C)C(=O)c1cccc(N)c1C.
What is the InChIKey of methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate?
The InChIKey is CEQSPCOLUMCHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-10(5-4-6-11(9)14)13(17)15(2)8-7-12(16)18-3/h4-6H,7-8,14H2,1-3H3.
What are the key properties of methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate?
methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate has a molecular weight of 250.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate is sourced from PubChem (CID 54997083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).