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

C20H21N3O4 — CID 7434282

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H21N3O4/c1-26-17-7-5-15(6-8-17)11-16(12-21)19(25)27-13-18(24)23-20(14-22)9-3-2-4-10-20/h5-8,11H,2-4,9-10,13H2,1H3,(H,23,24)/b16-11+
InChIKeyWDTMVLBJGVZBGS-LFIBNONCSA-N
MW367.41 g/mol
LogP2.49
Rot. Bonds6

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

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7434282) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7434282
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H21N3O4/c1-26-17-7-5-15(6-8-17)11-16(12-21)19(25)27-13-18(24)23-20(14-22)9-3-2-4-10-20/h5-8,11H,2-4,9-10,13H2,1H3,(H,23,24)/b16-11+
InChIKeyWDTMVLBJGVZBGS-LFIBNONCSA-N
XLogP2.49
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147332
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514721
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018859
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665351
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868289
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]-4-methoxybenzamide
CID 47014344
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018863

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 7434282) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is WDTMVLBJGVZBGS-LFIBNONCSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-17-7-5-15(6-8-17)11-16(12-21)19(25)27-13-18(24)23-20(14-22)9-3-2-4-10-20/h5-8,11H,2-4,9-10,13H2,1H3,(H,23,24)/b16-11+.
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 367.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7434282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).