[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C21H27NO5 — CID 2401830

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)c1OC
InChIInChI=1S/C21H27NO5/c1-25-18-10-6-9-17(21(18)26-2)11-12-20(24)27-15-19(23)22-14-13-16-7-4-3-5-8-16/h6-7,9-12H,3-5,8,13-15H2,1-2H3,(H,22,23)/b12-11+
InChIKeyUJQBNIBFMHVZEQ-VAWYXSNFSA-N
MW373.45 g/mol
LogP3.27
Rot. Bonds9

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 2401830) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID2401830
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)c1OC
InChIInChI=1S/C21H27NO5/c1-25-18-10-6-9-17(21(18)26-2)11-12-20(24)27-15-19(23)22-14-13-16-7-4-3-5-8-16/h6-7,9-12H,3-5,8,13-15H2,1-2H3,(H,22,23)/b12-11+
InChIKeyUJQBNIBFMHVZEQ-VAWYXSNFSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Rubemamine
CID 1042026
4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-oxo-2-butenoic acid
CID 1549958
3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-2-propenamide
CID 1042025
4-{(1e)-3-Oxo-3-[(2-Phenylethyl)amino]prop-1-En-1-Yl}-1,2-Phenylene Diacetate
CID 11957394
8-methoxy-2-oxo-N-(2-phenylethyl)-2H-chromene-3-carboxamide
CID 712647
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 707185
Syncarpamide
CID 11753871
(2z)-4-({3-[3-(Hexyloxy)phenyl]propyl}amino)-2-Hydroxy-4-Oxobut-2-Enoic Acid
CID 70690694
[2-(Cyclopropylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2344647
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2387718
2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-oxoethyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2415983
[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2426036

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 2401830) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)c1OC.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is UJQBNIBFMHVZEQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H27NO5/c1-25-18-10-6-9-17(21(18)26-2)11-12-20(24)27-15-19(23)22-14-13-16-7-4-3-5-8-16/h6-7,9-12H,3-5,8,13-15H2,1-2H3,(H,22,23)/b12-11+.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 373.45 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2401830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).