(E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide

C22H24N2O2 — CID 701044

IUPAC(E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide
SMILESCOc1cc(C)c(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1C(C)C
InChIInChI=1S/C22H24N2O2/c1-14(2)20-12-17(16(4)10-21(20)26-5)11-18(13-23)22(25)24-19-8-6-7-15(3)9-19/h6-12,14H,1-5H3,(H,24,25)/b18-11+
InChIKeyJEARHIQPHGUINN-WOJGMQOQSA-N
MW348.45 g/mol
LogP4.98
Rot. Bonds5

About (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide

(E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide (PubChem CID 701044) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide
PubChem CID701044
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide
SMILESCOc1cc(C)c(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1C(C)C
InChIInChI=1S/C22H24N2O2/c1-14(2)20-12-17(16(4)10-21(20)26-5)11-18(13-23)22(25)24-19-8-6-7-15(3)9-19/h6-12,14H,1-5H3,(H,24,25)/b18-11+
InChIKeyJEARHIQPHGUINN-WOJGMQOQSA-N
XLogP4.98
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide (CID 701044) is (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide is COc1cc(C)c(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1C(C)C.
What is the InChIKey of (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is JEARHIQPHGUINN-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-14(2)20-12-17(16(4)10-21(20)26-5)11-18(13-23)22(25)24-19-8-6-7-15(3)9-19/h6-12,14H,1-5H3,(H,24,25)/b18-11+.
What are the key properties of (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 348.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 701044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).