[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C21H25NO5 — CID 7622109

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NCCC1=CCCCC1
InChIInChI=1S/C21H25NO5/c23-20(22-11-10-16-4-2-1-3-5-16)15-27-21(24)9-7-17-6-8-18-19(14-17)26-13-12-25-18/h4,6-9,14H,1-3,5,10-13,15H2,(H,22,23)/b9-7+
InChIKeyPUTISTCVWXUDHO-VQHVLOKHSA-N
MW371.43 g/mol
LogP3.02
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7622109) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7622109
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NCCC1=CCCCC1
InChIInChI=1S/C21H25NO5/c23-20(22-11-10-16-4-2-1-3-5-16)15-27-21(24)9-7-17-6-8-18-19(14-17)26-13-12-25-18/h4,6-9,14H,1-3,5,10-13,15H2,(H,22,23)/b9-7+
InChIKeyPUTISTCVWXUDHO-VQHVLOKHSA-N
XLogP3.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.02
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

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622095
[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] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4223042
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665051
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954365
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623757
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6224253
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3661194
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 16595965
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 16596353
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 18281287

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 7622109) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is PUTISTCVWXUDHO-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H25NO5/c23-20(22-11-10-16-4-2-1-3-5-16)15-27-21(24)9-7-17-6-8-18-19(14-17)26-13-12-25-18/h4,6-9,14H,1-3,5,10-13,15H2,(H,22,23)/b9-7+.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 371.43 g/mol, XLogP of 3.02, 7 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-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7622109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).