methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate

C13H17NO3 — CID 115142592

IUPACmethyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)CCc1ccc(C)cc1
InChIInChI=1S/C13H17NO3/c1-10-4-6-11(7-5-10)8-9-14(2)12(15)13(16)17-3/h4-7H,8-9H2,1-3H3
InChIKeyHUDUODWJOWZEHM-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.17
Rot. Bonds3

About methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate

methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate (PubChem CID 115142592) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
PubChem CID115142592
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)CCc1ccc(C)cc1
InChIInChI=1S/C13H17NO3/c1-10-4-6-11(7-5-10)8-9-14(2)12(15)13(16)17-3/h4-7H,8-9H2,1-3H3
InChIKeyHUDUODWJOWZEHM-UHFFFAOYSA-N
XLogP1.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2,3-dihydro-1H-inden-5-yl)ethyl-methylamino]-2-oxoacetate
CID 115142607
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]formamide
CID 115172601
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate
CID 115142441
(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 115177304
2-amino-3-hydroxy-N-methyl-N-[2-(4-methylphenyl)ethyl]propanamide
CID 115180130
methyl 1-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]cyclopropane-1-carboxylate
CID 115247688
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
2-cyano-N,3-dimethyl-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115188667
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
ethyl N-[2-(4-methoxyphenyl)ethyl]-N-methylcarbamate
CID 110287988
ethyl 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetate
CID 115142102
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115181721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate (CID 115142592) is methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate is COC(=O)C(=O)N(C)CCc1ccc(C)cc1.
What is the InChIKey of methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate?
The InChIKey is HUDUODWJOWZEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-4-6-11(7-5-10)8-9-14(2)12(15)13(16)17-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate?
methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate has a molecular weight of 235.28 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate is sourced from PubChem (CID 115142592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).