[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C21H31NO5 — CID 9491470

IUPAC[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)c1OC
InChIInChI=1S/C21H31NO5/c1-20(2,3)14-21(4,5)22-17(23)13-27-18(24)12-11-15-9-8-10-16(25-6)19(15)26-7/h8-12H,13-14H2,1-7H3,(H,22,23)/b12-11+
InChIKeyWBCOBVVTLXIZCL-VAWYXSNFSA-N
MW377.48 g/mol
LogP3.59
Rot. Bonds8

About [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 9491470) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID9491470
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)c1OC
InChIInChI=1S/C21H31NO5/c1-20(2,3)14-21(4,5)22-17(23)13-27-18(24)12-11-15-9-8-10-16(25-6)19(15)26-7/h8-12H,13-14H2,1-7H3,(H,22,23)/b12-11+
InChIKeyWBCOBVVTLXIZCL-VAWYXSNFSA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.59
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-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491471
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872350
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287655
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668625
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7433797
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3403201
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491472
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586766
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 9491470) is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)c1OC.
What is the InChIKey of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is WBCOBVVTLXIZCL-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H31NO5/c1-20(2,3)14-21(4,5)22-17(23)13-27-18(24)12-11-15-9-8-10-16(25-6)19(15)26-7/h8-12H,13-14H2,1-7H3,(H,22,23)/b12-11+.
What are the key properties of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 377.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9491470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).