2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide

C21H22N2O3 — CID 165344868

IUPAC2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)Nc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C21H22N2O3/c1-4-25-19-10-8-16(9-11-19)12-17(14-22)21(24)23-18-6-5-7-20(13-18)26-15(2)3/h5-13,15H,4H2,1-3H3,(H,23,24)
InChIKeyZNHYTAZIILOWCP-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.42
Rot. Bonds7

About 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide

2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 165344868) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID165344868
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)Nc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C21H22N2O3/c1-4-25-19-10-8-16(9-11-19)12-17(14-22)21(24)23-18-6-5-7-20(13-18)26-15(2)3/h5-13,15H,4H2,1-3H3,(H,23,24)
InChIKeyZNHYTAZIILOWCP-UHFFFAOYSA-N
XLogP4.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
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

2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110885024
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208157
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970
3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 3921297
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide
CID 50853751
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40553008

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide (CID 165344868) is 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide is CCOc1ccc(C=C(C#N)C(=O)Nc2cccc(OC(C)C)c2)cc1.
What is the InChIKey of 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is ZNHYTAZIILOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-25-19-10-8-16(9-11-19)12-17(14-22)21(24)23-18-6-5-7-20(13-18)26-15(2)3/h5-13,15H,4H2,1-3H3,(H,23,24).
What are the key properties of 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide?
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 165344868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).