[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

C20H29NO5 — CID 7904289

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)cc1OCC
InChIInChI=1S/C20H29NO5/c1-5-7-12-25-17-10-8-16(13-18(17)24-6-2)9-11-20(23)26-14-19(22)21-15(3)4/h8-11,13,15H,5-7,12,14H2,1-4H3,(H,21,22)/b11-9+
InChIKeyRUOGUVUVQBPZRE-PKNBQFBNSA-N
MW363.45 g/mol
LogP3.35
Rot. Bonds11

About [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (PubChem CID 7904289) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
PubChem CID7904289
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)cc1OCC
InChIInChI=1S/C20H29NO5/c1-5-7-12-25-17-10-8-16(13-18(17)24-6-2)9-11-20(23)26-14-19(22)21-15(3)4/h8-11,13,15H,5-7,12,14H2,1-4H3,(H,21,22)/b11-9+
InChIKeyRUOGUVUVQBPZRE-PKNBQFBNSA-N
XLogP3.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35963987
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904349
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 55326967
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753361
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071669
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790967
(2-benzamido-2-oxoethyl) (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753360
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 6071334

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (CID 7904289) is [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)cc1OCC.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The InChIKey is RUOGUVUVQBPZRE-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H29NO5/c1-5-7-12-25-17-10-8-16(13-18(17)24-6-2)9-11-20(23)26-14-19(22)21-15(3)4/h8-11,13,15H,5-7,12,14H2,1-4H3,(H,21,22)/b11-9+.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate has a molecular weight of 363.45 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7904289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).