[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate

C25H33NO5 — CID 7790926

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OC
InChIInChI=1S/C25H33NO5/c1-3-30-22-11-17(4-6-21(22)29-2)5-7-24(28)31-15-23(27)26-16-25-12-18-8-19(13-25)10-20(9-18)14-25/h4-7,11,18-20H,3,8-10,12-16H2,1-2H3,(H,26,27)/b7-5+
InChIKeyJJUIYZUNZPJZKO-FNORWQNLSA-N
MW427.54 g/mol
LogP3.98
Rot. Bonds9

About [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate

[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 7790926) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID7790926
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OC
InChIInChI=1S/C25H33NO5/c1-3-30-22-11-17(4-6-21(22)29-2)5-7-24(28)31-15-23(27)26-16-25-12-18-8-19(13-25)10-20(9-18)14-25/h4-7,11,18-20H,3,8-10,12-16H2,1-2H3,(H,26,27)/b7-5+
InChIKeyJJUIYZUNZPJZKO-FNORWQNLSA-N
XLogP3.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 40597781
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790922
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790967
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 167771098
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791013
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653888
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753361
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253446
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887707

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 7790926) is [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OC.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is JJUIYZUNZPJZKO-FNORWQNLSA-N. The full InChI is InChI=1S/C25H33NO5/c1-3-30-22-11-17(4-6-21(22)29-2)5-7-24(28)31-15-23(27)26-16-25-12-18-8-19(13-25)10-20(9-18)14-25/h4-7,11,18-20H,3,8-10,12-16H2,1-2H3,(H,26,27)/b7-5+.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 427.54 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7790926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).