[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C23H27NO5 — CID 7949433

IUPAC[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H27NO5/c1-5-17-6-8-18(9-7-17)16(2)24-22(25)15-29-23(26)13-10-19-14-20(27-3)11-12-21(19)28-4/h6-14,16H,5,15H2,1-4H3,(H,24,25)/b13-10+/t16-/m0/s1
InChIKeyFESSGSGVSRGIGT-ISBHARSQSA-N
MW397.47 g/mol
LogP3.70
Rot. Bonds9

About [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7949433) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7949433
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H27NO5/c1-5-17-6-8-18(9-7-17)16(2)24-22(25)15-29-23(26)13-10-19-14-20(27-3)11-12-21(19)28-4/h6-14,16H,5,15H2,1-4H3,(H,24,25)/b13-10+/t16-/m0/s1
InChIKeyFESSGSGVSRGIGT-ISBHARSQSA-N
XLogP3.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970041
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949588
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (Z)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2120781
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236029
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46630070
(2-benzamido-2-oxoethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653761
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604397
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868659
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949484
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4563686
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 5076449

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7949433) is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is CCc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2cc(OC)ccc2OC)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FESSGSGVSRGIGT-ISBHARSQSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-17-6-8-18(9-7-17)16(2)24-22(25)15-29-23(26)13-10-19-14-20(27-3)11-12-21(19)28-4/h6-14,16H,5,15H2,1-4H3,(H,24,25)/b13-10+/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7949433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).