ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate

C13H18N2O3 — CID 54969504

IUPACethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H18N2O3/c1-4-18-12(16)8-15(3)13(17)11-7-10(14)6-5-9(11)2/h5-7H,4,8,14H2,1-3H3
InChIKeyWKQLTRDUXZGCBK-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.21
Rot. Bonds4

About ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate

ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate (PubChem CID 54969504) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate
PubChem CID54969504
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H18N2O3/c1-4-18-12(16)8-15(3)13(17)11-7-10(14)6-5-9(11)2/h5-7H,4,8,14H2,1-3H3
InChIKeyWKQLTRDUXZGCBK-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

ethyl 2-[(5-amino-2-chlorobenzoyl)-methylamino]acetate
CID 54969553
ethyl 2-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetate
CID 55003235
ethyl 2-[methyl-(2-methylbenzoyl)amino]acetate
CID 54785112
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
5-amino-N-[2-(tert-butylamino)-2-oxoethyl]-N,2-dimethylbenzamide;hydrochloride
CID 120618559
ethyl 2-[(2-hydroxybenzoyl)-methylamino]acetate
CID 60584835
5-amino-N-(2,2-difluoroethyl)-N,2-dimethylbenzamide;hydrochloride
CID 120626074
ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
CID 55003691
5-amino-N,N-bis(2-ethoxyethyl)-2-methylbenzamide
CID 82959703
5-amino-N,2-dimethyl-N-(2-methylsulfonylethyl)benzamide;hydrochloride
CID 120622618
5-amino-N-(cyclopropylmethyl)-N,2-dimethylbenzamide;hydrochloride
CID 120624156
ethyl 2-[(5-amino-1H-indole-2-carbonyl)-methylamino]acetate
CID 63118284

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate (CID 54969504) is ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1cc(N)ccc1C.
What is the InChIKey of ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate?
The InChIKey is WKQLTRDUXZGCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-18-12(16)8-15(3)13(17)11-7-10(14)6-5-9(11)2/h5-7H,4,8,14H2,1-3H3.
What are the key properties of ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate?
ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate 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 ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate is sourced from PubChem (CID 54969504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).