methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate

C15H21ClN2O3 — CID 62011113

IUPACmethyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-10-5-6-13(12(16)7-10)17-14(19)9-18(3)8-11(2)15(20)21-4/h5-7,11H,8-9H2,1-4H3,(H,17,19)
InChIKeyAKVMUJIQCINOIM-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.33
Rot. Bonds6

About methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate

methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate (PubChem CID 62011113) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
PubChem CID62011113
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-10-5-6-13(12(16)7-10)17-14(19)9-18(3)8-11(2)15(20)21-4/h5-7,11H,8-9H2,1-4H3,(H,17,19)
InChIKeyAKVMUJIQCINOIM-UHFFFAOYSA-N
XLogP2.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(2,3-dichloroanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013612
methyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013625
methyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 60704441
methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
CID 60704243
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 9136429
N-(2-chloro-4-methylphenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287929
methyl 2-methyl-3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoate
CID 60966133
N-(2-chloro-4-methylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetamide
CID 115637893
methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate
CID 71967887
methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 62012088
methyl 3-[[2-(4-ethylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013632
2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729343

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate (CID 62011113) is methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)CC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate?
The InChIKey is AKVMUJIQCINOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10-5-6-13(12(16)7-10)17-14(19)9-18(3)8-11(2)15(20)21-4/h5-7,11H,8-9H2,1-4H3,(H,17,19).
What are the key properties of methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate?
methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate has a molecular weight of 312.80 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 62011113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).