[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate

C21H22F2N2O4 — CID 34715649

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCc1ccccc1CCNC(=O)COC(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H22F2N2O4/c1-14-4-2-3-5-15(14)8-10-24-19(26)13-29-20(27)9-11-25-21(28)17-7-6-16(22)12-18(17)23/h2-7,12H,8-11,13H2,1H3,(H,24,26)(H,25,28)
InChIKeyXYGCVTPBOWDDNJ-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.30
Rot. Bonds9

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate (PubChem CID 34715649) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
PubChem CID34715649
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCc1ccccc1CCNC(=O)COC(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H22F2N2O4/c1-14-4-2-3-5-15(14)8-10-24-19(26)13-29-20(27)9-11-25-21(28)17-7-6-16(22)12-18(17)23/h2-7,12H,8-11,13H2,1H3,(H,24,26)(H,25,28)
InChIKeyXYGCVTPBOWDDNJ-UHFFFAOYSA-N
XLogP2.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 115745181
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316161
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 46816277
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203338
4-bromo-2-fluoro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 26927952
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987534
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate
CID 30319864
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30315978
[2-(3-iodoanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316908
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 46816347
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007208
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30317027

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate (CID 34715649) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate is Cc1ccccc1CCNC(=O)COC(=O)CCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
The InChIKey is XYGCVTPBOWDDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-14-4-2-3-5-15(14)8-10-24-19(26)13-29-20(27)9-11-25-21(28)17-7-6-16(22)12-18(17)23/h2-7,12H,8-11,13H2,1H3,(H,24,26)(H,25,28).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate has a molecular weight of 404.41 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 34715649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).