(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C22H23N3O4 — CID 126221753

IUPAC(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)ccc1OCC(N)=O
InChIInChI=1S/C22H23N3O4/c1-4-28-20-11-16(8-9-19(20)29-13-21(24)26)10-17(12-23)22(27)25-18-7-5-6-14(2)15(18)3/h5-11H,4,13H2,1-3H3,(H2,24,26)(H,25,27)/b17-10-
InChIKeyBARAJEHEATUZBS-YVLHZVERSA-N
MW393.44 g/mol
LogP3.11
Rot. Bonds8

About (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126221753) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126221753
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)ccc1OCC(N)=O
InChIInChI=1S/C22H23N3O4/c1-4-28-20-11-16(8-9-19(20)29-13-21(24)26)10-17(12-23)22(27)25-18-7-5-6-14(2)15(18)3/h5-11H,4,13H2,1-3H3,(H2,24,26)(H,25,27)/b17-10-
InChIKeyBARAJEHEATUZBS-YVLHZVERSA-N
XLogP3.11
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 1266254
2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 3807791
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126261809
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 126267594
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126224641
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 3890322
2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126082452
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 1266063

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126221753) is (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)ccc1OCC(N)=O.
What is the InChIKey of (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is BARAJEHEATUZBS-YVLHZVERSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-28-20-11-16(8-9-19(20)29-13-21(24)26)10-17(12-23)22(27)25-18-7-5-6-14(2)15(18)3/h5-11H,4,13H2,1-3H3,(H2,24,26)(H,25,27)/b17-10-.
What are the key properties of (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 393.44 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126221753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).