2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide

C21H22N2O3 — CID 4809621

IUPAC2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2c(C)cc(C)cc2C)ccc1O
InChIInChI=1S/C21H22N2O3/c1-5-26-19-11-16(6-7-18(19)24)10-17(12-22)21(25)23-20-14(3)8-13(2)9-15(20)4/h6-11,24H,5H2,1-4H3,(H,23,25)
InChIKeyNVJDIOUAPWHHPJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.26
Rot. Bonds5

About 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide

2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 4809621) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID4809621
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2c(C)cc(C)cc2C)ccc1O
InChIInChI=1S/C21H22N2O3/c1-5-26-19-11-16(6-7-18(19)24)10-17(12-22)21(25)23-20-14(3)8-13(2)9-15(20)4/h6-11,24H,5H2,1-4H3,(H,23,25)
InChIKeyNVJDIOUAPWHHPJ-UHFFFAOYSA-N
XLogP4.26
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-chloro-4,6-dimethylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19174205
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 60593610
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 2367807
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
(E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2516603
2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3589119
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 21382644
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911705
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 4809621) is 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2c(C)cc(C)cc2C)ccc1O.
What is the InChIKey of 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is NVJDIOUAPWHHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-5-26-19-11-16(6-7-18(19)24)10-17(12-22)21(25)23-20-14(3)8-13(2)9-15(20)4/h6-11,24H,5H2,1-4H3,(H,23,25).
What are the key properties of 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 4809621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).