[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C21H19ClN2O4 — CID 7514822

IUPAC[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C21H19ClN2O4/c1-14(18-5-3-4-6-19(18)22)24-20(25)13-28-21(26)16(12-23)11-15-7-9-17(27-2)10-8-15/h3-11,14H,13H2,1-2H3,(H,24,25)/b16-11+/t14-/m0/s1
InChIKeyKOSLHJHCZADFSZ-LUYJPIOASA-N
MW398.85 g/mol
LogP3.68
Rot. Bonds7

About [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7514822) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7514822
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C21H19ClN2O4/c1-14(18-5-3-4-6-19(18)22)24-20(25)13-28-21(26)16(12-23)11-15-7-9-17(27-2)10-8-15/h3-11,14H,13H2,1-2H3,(H,24,25)/b16-11+/t14-/m0/s1
InChIKeyKOSLHJHCZADFSZ-LUYJPIOASA-N
XLogP3.68
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018863
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581784
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018859
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2381802
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884836
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868175
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580800

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 7514822) is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H](C)c2ccccc2Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is KOSLHJHCZADFSZ-LUYJPIOASA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-14(18-5-3-4-6-19(18)22)24-20(25)13-28-21(26)16(12-23)11-15-7-9-17(27-2)10-8-15/h3-11,14H,13H2,1-2H3,(H,24,25)/b16-11+/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 398.85 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7514822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).