(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide

C23H26N2O3 — CID 7969308

IUPAC(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cccc1OCC
InChIInChI=1S/C23H26N2O3/c1-5-12-28-22-18(8-7-9-21(22)27-6-2)14-19(15-24)23(26)25-20-11-10-16(3)13-17(20)4/h7-11,13-14H,5-6,12H2,1-4H3,(H,25,26)/b19-14+
InChIKeyIHEYSJXAZBPVRM-XMHGGMMESA-N
MW378.47 g/mol
LogP5.04
Rot. Bonds8

About (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide (PubChem CID 7969308) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
PubChem CID7969308
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cccc1OCC
InChIInChI=1S/C23H26N2O3/c1-5-12-28-22-18(8-7-9-21(22)27-6-2)14-19(15-24)23(26)25-20-11-10-16(3)13-17(20)4/h7-11,13-14H,5-6,12H2,1-4H3,(H,25,26)/b19-14+
InChIKeyIHEYSJXAZBPVRM-XMHGGMMESA-N
XLogP5.04
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.04
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

(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 7966926
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7967431
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19229123
(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206724
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-enamide
CID 7912082
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enamide
CID 51428563
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966999
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 3489299

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide (CID 7969308) is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide is CCCOc1c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cccc1OCC.
What is the InChIKey of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide?
The InChIKey is IHEYSJXAZBPVRM-XMHGGMMESA-N. The full InChI is InChI=1S/C23H26N2O3/c1-5-12-28-22-18(8-7-9-21(22)27-6-2)14-19(15-24)23(26)25-20-11-10-16(3)13-17(20)4/h7-11,13-14H,5-6,12H2,1-4H3,(H,25,26)/b19-14+.
What are the key properties of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide has a molecular weight of 378.47 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7969308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).