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

C20H29NO4 — CID 9287655

IUPAC[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C20H29NO4/c1-19(2,3)14-20(4,5)21-17(22)13-25-18(23)11-10-15-8-7-9-16(12-15)24-6/h7-12H,13-14H2,1-6H3,(H,21,22)/b11-10+
InChIKeyQQDMYNUOOGOBPB-ZHACJKMWSA-N
MW347.46 g/mol
LogP3.58
Rot. Bonds7

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

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 9287655) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID9287655
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C20H29NO4/c1-19(2,3)14-20(4,5)21-17(22)13-25-18(23)11-10-15-8-7-9-16(12-15)24-6/h7-12H,13-14H2,1-6H3,(H,21,22)/b11-10+
InChIKeyQQDMYNUOOGOBPB-ZHACJKMWSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491470
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823245
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740438
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542409
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 1410053

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 9287655) is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)c1.
What is the InChIKey of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is QQDMYNUOOGOBPB-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H29NO4/c1-19(2,3)14-20(4,5)21-17(22)13-25-18(23)11-10-15-8-7-9-16(12-15)24-6/h7-12H,13-14H2,1-6H3,(H,21,22)/b11-10+.
What are the key properties of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 347.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9287655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).