methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate

C18H19ClN2O3 — CID 9104322

IUPACmethyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C18H19ClN2O3/c1-11-4-6-13(18(23)24-3)8-15(11)20-10-17(22)21-16-9-14(19)7-5-12(16)2/h4-9,20H,10H2,1-3H3,(H,21,22)
InChIKeyXGQHLVSQSTYQRF-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.79
Rot. Bonds5

About methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate

methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate (PubChem CID 9104322) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
PubChem CID9104322
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C18H19ClN2O3/c1-11-4-6-13(18(23)24-3)8-15(11)20-10-17(22)21-16-9-14(19)7-5-12(16)2/h4-9,20H,10H2,1-3H3,(H,21,22)
InChIKeyXGQHLVSQSTYQRF-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

methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893
methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104381
2-(4-chloro-2-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 26507073
methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104092
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9334588
methyl 4-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 9083030
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
methyl 3-[[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]amino]-4-methylbenzoate
CID 9378201
methyl 3-[[2-[5-(diethylsulfamoyl)-2-methylanilino]acetyl]amino]-4-methylbenzoate
CID 17392379
2-(5-chloro-2-methylanilino)-N-(2-chlorophenyl)acetamide
CID 9102932

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate (CID 9104322) is methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCC(=O)Nc2cc(Cl)ccc2C)c1.
What is the InChIKey of methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The InChIKey is XGQHLVSQSTYQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11-4-6-13(18(23)24-3)8-15(11)20-10-17(22)21-16-9-14(19)7-5-12(16)2/h4-9,20H,10H2,1-3H3,(H,21,22).
What are the key properties of methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate?
methyl 3-[[2-(5-chloro-2-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-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9104322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).