(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide

C25H27N3O2 — CID 99888043

About (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 99888043) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 99888043
• Molecular Formula: C25H27N3O2
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.21
• IUPAC Name: (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: CCN1c2ccc(/C=C(/C#N)C(=O)Nc3ccc(OC)cc3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H27N3O2/c1-6-28-23-12-7-18(14-22(23)17(2)15-25(28,3)4)13-19(16-26)24(29)27-20-8-10-21(30-5)11-9-20/h7-15H,6H2,1-5H3,(H,27,29)/b19-13-
• InChIKey: IDTPYKITFLNGJG-UYRXBGFRSA-N
• XLogP: 5.26
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide (CID 99888043) is (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide is CCN1c2ccc(/C=C(/C#N)C(=O)Nc3ccc(OC)cc3)cc2C(C)=CC1(C)C.

What is the InChIKey of (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is IDTPYKITFLNGJG-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-6-28-23-12-7-18(14-22(23)17(2)15-25(28,3)4)13-19(16-26)24(29)27-20-8-10-21(30-5)11-9-20/h7-15H,6H2,1-5H3,(H,27,29)/b19-13-.

What are the key properties of (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide?

(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 99888043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).