[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate

C19H20N2O4 — CID 2582184

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H20N2O4/c1-12-7-8-17(9-13(12)2)21-18(23)11-25-19(24)15-5-4-6-16(10-15)20-14(3)22/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyWPSMEPMJCLTMJL-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.06
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 2582184) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
PubChem CID2582184
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H20N2O4/c1-12-7-8-17(9-13(12)2)21-18(23)11-25-19(24)15-5-4-6-16(10-15)20-14(3)22/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyWPSMEPMJCLTMJL-UHFFFAOYSA-N
XLogP3.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 7842356
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290674
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate (CID 2582184) is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is WPSMEPMJCLTMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12-7-8-17(9-13(12)2)21-18(23)11-25-19(24)15-5-4-6-16(10-15)20-14(3)22/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 340.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 2582184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).