[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C22H29NO6 — CID 2415983

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C22H29NO6/c1-26-18-13-17(14-19(27-2)22(18)28-3)9-10-21(25)29-15-20(24)23-12-11-16-7-5-4-6-8-16/h7,9-10,13-14H,4-6,8,11-12,15H2,1-3H3,(H,23,24)/b10-9+
InChIKeyQBSJGEFCHURMER-MDZDMXLPSA-N
MW403.48 g/mol
LogP3.28
Rot. Bonds10

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 2415983) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID2415983
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C22H29NO6/c1-26-18-13-17(14-19(27-2)22(18)28-3)9-10-21(25)29-15-20(24)23-12-11-16-7-5-4-6-8-16/h7,9-10,13-14H,4-6,8,11-12,15H2,1-3H3,(H,23,24)/b10-9+
InChIKeyQBSJGEFCHURMER-MDZDMXLPSA-N
XLogP3.28
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 2415983) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is QBSJGEFCHURMER-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H29NO6/c1-26-18-13-17(14-19(27-2)22(18)28-3)9-10-21(25)29-15-20(24)23-12-11-16-7-5-4-6-8-16/h7,9-10,13-14H,4-6,8,11-12,15H2,1-3H3,(H,23,24)/b10-9+.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 403.48 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2415983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).