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

C24H23NO3 — CID 2338198

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1C
InChIInChI=1S/C24H23NO3/c1-17-12-13-21(14-18(17)2)25-23(26)16-28-24(27)22-11-7-6-10-20(22)15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,25,26)
InChIKeyBGDINKWQLIOEFQ-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.69
Rot. Bonds6

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

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate (PubChem CID 2338198) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
PubChem CID2338198
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1C
InChIInChI=1S/C24H23NO3/c1-17-12-13-21(14-18(17)2)25-23(26)16-28-24(27)22-11-7-6-10-20(22)15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,25,26)
InChIKeyBGDINKWQLIOEFQ-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2335829
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(4-methoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2334495
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229186
[2-(3-methoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2337004
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2334993
[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 7809575
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-benzylbenzoate
CID 40717948
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzylbenzoate
CID 3654824
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715818

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate (CID 2338198) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is BGDINKWQLIOEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-17-12-13-21(14-18(17)2)25-23(26)16-28-24(27)22-11-7-6-10-20(22)15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,25,26).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 373.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate is sourced from PubChem (CID 2338198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).