[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C23H22N2O5 — CID 4858769

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1
InChIInChI=1S/C23H22N2O5/c1-14-9-15(2)11-18(10-14)24-21(26)13-30-23(28)17-7-6-16(3)19(12-17)25-22(27)20-5-4-8-29-20/h4-12H,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyIRCLEPXCBNASKW-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.25
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 4858769) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID4858769
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1
InChIInChI=1S/C23H22N2O5/c1-14-9-15(2)11-18(10-14)24-21(26)13-30-23(28)17-7-6-16(3)19(12-17)25-22(27)20-5-4-8-29-20/h4-12H,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyIRCLEPXCBNASKW-UHFFFAOYSA-N
XLogP4.25
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2357454
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 55318274
[2-(4-bromophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4801787
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
[2-(4-chlorophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4802237
[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 55318368
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605504
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605528

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 4858769) is [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is IRCLEPXCBNASKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-14-9-15(2)11-18(10-14)24-21(26)13-30-23(28)17-7-6-16(3)19(12-17)25-22(27)20-5-4-8-29-20/h4-12H,13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 406.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 4858769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).