3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide

C25H32N2O4 — CID 85461530

IUPAC3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
SMILESCCCOc1ccc(C=CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1OCC
InChIInChI=1S/C25H32N2O4/c1-6-12-31-21-10-8-20(15-22(21)30-7-2)9-11-23(28)26-16-24(29)27-25-18(4)13-17(3)14-19(25)5/h8-11,13-15H,6-7,12,16H2,1-5H3,(H,26,28)(H,27,29)
InChIKeyAOLKUUPKMKBOTG-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.57
Rot. Bonds10

About 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide

3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide (PubChem CID 85461530) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
PubChem CID85461530
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
SMILESCCCOc1ccc(C=CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1OCC
InChIInChI=1S/C25H32N2O4/c1-6-12-31-21-10-8-20(15-22(21)30-7-2)9-11-23(28)26-16-24(29)27-25-18(4)13-17(3)14-19(25)5/h8-11,13-15H,6-7,12,16H2,1-5H3,(H,26,28)(H,27,29)
InChIKeyAOLKUUPKMKBOTG-UHFFFAOYSA-N
XLogP4.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 55774179
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 1178503
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 26712804
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 51222198
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 85461562
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 51222176
2-(2-ethoxy-4-formylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 8010337
3-[3-(3-ethoxy-4-propoxyphenyl)prop-2-enoylamino]-N-ethyl-4-methylbenzamide
CID 55782534
N-[2-[[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 33317052
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The IUPAC name of 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide (CID 85461530) is 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The canonical SMILES for 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide is CCCOc1ccc(C=CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1OCC.
What is the InChIKey of 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The InChIKey is AOLKUUPKMKBOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-6-12-31-21-10-8-20(15-22(21)30-7-2)9-11-23(28)26-16-24(29)27-25-18(4)13-17(3)14-19(25)5/h8-11,13-15H,6-7,12,16H2,1-5H3,(H,26,28)(H,27,29).
What are the key properties of 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide has a molecular weight of 424.54 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 85461530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).