[2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate

C18H19NO3 — CID 2336311

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C18H19NO3/c1-13-9-10-14(2)16(11-13)18(21)22-12-17(20)19(3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
InChIKeyRNUAERFTHCGHHU-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.12
Rot. Bonds4

About [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate

[2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 2336311) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID2336311
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C18H19NO3/c1-13-9-10-14(2)16(11-13)18(21)22-12-17(20)19(3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
InChIKeyRNUAERFTHCGHHU-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Fluoro-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1089228
[2-(N-methylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2335983
[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2336020
2-[Methyl(phenyl)amino]-2-oxoethyl 2-methylbenzoate
CID 2336314
[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2336315
[2-(N-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2380174
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 4034846
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate
CID 4802847
1-oxo-N-phenyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4906278
methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate
CID 118432349

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate (CID 2336311) is [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is RNUAERFTHCGHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-9-10-14(2)16(11-13)18(21)22-12-17(20)19(3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
[2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 297.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 2336311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).