[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate

C18H19NO3 — CID 2336315

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

About [2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate

[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 2336315) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID2336315
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)c(C)c1
InChIInChI=1S/C18H19NO3/c1-13-9-10-16(14(2)11-13)18(21)22-12-17(20)19(3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
InChIKeyHEYCWCPCMVQEEN-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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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate (CID 2336315) is [2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)c(C)c1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is HEYCWCPCMVQEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-9-10-16(14(2)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] 2,4-dimethylbenzoate?
[2-(N-methylanilino)-2-oxoethyl] 2,4-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] 2,4-dimethylbenzoate is sourced from PubChem (CID 2336315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).