methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate

C18H19ClN2O3 — CID 9104381

IUPACmethyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)Nc2ccc(C)cc2Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-11-4-7-15(14(19)8-11)21-17(22)10-20-16-9-13(18(23)24-3)6-5-12(16)2/h4-9,20H,10H2,1-3H3,(H,21,22)
InChIKeyVJQXDVBEENGVLQ-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.79
Rot. Bonds5

About methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate

methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate (PubChem CID 9104381) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
PubChem CID9104381
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)Nc2ccc(C)cc2Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-11-4-7-15(14(19)8-11)21-17(22)10-20-16-9-13(18(23)24-3)6-5-12(16)2/h4-9,20H,10H2,1-3H3,(H,21,22)
InChIKeyVJQXDVBEENGVLQ-UHFFFAOYSA-N
XLogP3.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-(2,5-dimethylanilino)acetamide
CID 9079630
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-N-ethyl-4-methylbenzamide
CID 55898253
N-(2-chloro-4-fluorophenyl)-2-(2,5-dimethylanilino)acetamide
CID 9079599
2-(2-chloro-4-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 9099362
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate
CID 32914612
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016
2-acetamido-N-(2-chloro-4-methylphenyl)acetamide
CID 47101426
methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009549
methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate (CID 9104381) is methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCC(=O)Nc2ccc(C)cc2Cl)c1.
What is the InChIKey of methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The InChIKey is VJQXDVBEENGVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11-4-7-15(14(19)8-11)21-17(22)10-20-16-9-13(18(23)24-3)6-5-12(16)2/h4-9,20H,10H2,1-3H3,(H,21,22).
What are the key properties of methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate?
methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate has a molecular weight of 346.81 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 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]amino]-4-methylbenzoate is sourced from PubChem (CID 9104381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).