[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C20H25NO5 — CID 4223042

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)NCCC2=CCCCC2)ccc1O
InChIInChI=1S/C20H25NO5/c1-25-18-13-16(7-9-17(18)22)8-10-20(24)26-14-19(23)21-12-11-15-5-3-2-4-6-15/h5,7-10,13,22H,2-4,6,11-12,14H2,1H3,(H,21,23)
InChIKeyUDMOLZQVFAQLTH-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.96
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 4223042) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID4223042
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)NCCC2=CCCCC2)ccc1O
InChIInChI=1S/C20H25NO5/c1-25-18-13-16(7-9-17(18)22)8-10-20(24)26-14-19(23)21-12-11-15-5-3-2-4-6-15/h5,7-10,13,22H,2-4,6,11-12,14H2,1H3,(H,21,23)
InChIKeyUDMOLZQVFAQLTH-UHFFFAOYSA-N
XLogP2.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6041091
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6224253
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663494
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665051
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766460
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622109
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200372
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3661194
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551870
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315876
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 798471

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 4223042) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)NCCC2=CCCCC2)ccc1O.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is UDMOLZQVFAQLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-25-18-13-16(7-9-17(18)22)8-10-20(24)26-14-19(23)21-12-11-15-5-3-2-4-6-15/h5,7-10,13,22H,2-4,6,11-12,14H2,1H3,(H,21,23).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 359.42 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 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] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4223042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).