(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C27H33N3O — CID 50862428

About (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 50862428) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• PubChem CID: 50862428
• Molecular Formula: C27H33N3O
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.26
• IUPAC Name: (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• SMILES: CCCN1c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H33N3O/c1-7-12-30-25-11-9-21(15-24(25)20(4)16-27(30,5)6)14-22(17-28)26(31)29-23-10-8-18(2)19(3)13-23/h8-11,13-15,20H,7,12,16H2,1-6H3,(H,29,31)/b22-14+
• InChIKey: MUJCDOQHHXZJOX-HYARGMPZSA-N
• XLogP: 6.35
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 50862428) is (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CCCN1c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)cc2C(C)CC1(C)C.

What is the InChIKey of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The InChIKey is MUJCDOQHHXZJOX-HYARGMPZSA-N. The full InChI is InChI=1S/C27H33N3O/c1-7-12-30-25-11-9-21(15-24(25)20(4)16-27(30,5)6)14-22(17-28)26(31)29-23-10-8-18(2)19(3)13-23/h8-11,13-15,20H,7,12,16H2,1-6H3,(H,29,31)/b22-14+.

What are the key properties of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 415.58 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50862428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).