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

C20H25NO4 — CID 2401093

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H25NO4/c1-24-18-10-7-17(8-11-18)9-12-20(23)25-15-19(22)21-14-13-16-5-3-2-4-6-16/h5,7-12H,2-4,6,13-15H2,1H3,(H,21,22)/b12-9+
InChIKeyADGFNVSWMNRFHL-FMIVXFBMSA-N
MW343.42 g/mol
LogP3.26
Rot. Bonds8

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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2401093) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2401093
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H25NO4/c1-24-18-10-7-17(8-11-18)9-12-20(23)25-15-19(22)21-14-13-16-5-3-2-4-6-16/h5,7-12H,2-4,6,13-15H2,1H3,(H,21,22)/b12-9+
InChIKeyADGFNVSWMNRFHL-FMIVXFBMSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 2401093) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is ADGFNVSWMNRFHL-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H25NO4/c1-24-18-10-7-17(8-11-18)9-12-20(23)25-15-19(22)21-14-13-16-5-3-2-4-6-16/h5,7-12H,2-4,6,13-15H2,1H3,(H,21,22)/b12-9+.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 343.42 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2401093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).