(Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide

C25H30N2O2 — CID 126250926

About (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126250926) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126250926
• Molecular Formula: C25H30N2O2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.23
• IUPAC Name: (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide
• SMILES: CCOc1cc(C)c(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1C(C)C
• InChI: InChI=1S/C25H30N2O2/c1-5-29-24-14-19(4)21(16-23(24)18(2)3)15-22(17-26)25(28)27-13-9-12-20-10-7-6-8-11-20/h6-8,10-11,14-16,18H,5,9,12-13H2,1-4H3,(H,27,28)/b22-15-
• InChIKey: ICZXQOPPEDYLDX-JCMHNJIXSA-N
• XLogP: 5.17
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide (CID 126250926) is (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc(C)c(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1C(C)C.

What is the InChIKey of (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is ICZXQOPPEDYLDX-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-29-24-14-19(4)21(16-23(24)18(2)3)15-22(17-26)25(28)27-13-9-12-20-10-7-6-8-11-20/h6-8,10-11,14-16,18H,5,9,12-13H2,1-4H3,(H,27,28)/b22-15-.

What are the key properties of (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide?

(Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 390.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126250926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).