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

C24H24BrN3O — CID 50866063

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

(E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide (PubChem CID 50866063) has the molecular formula C24H24BrN3O and a molecular weight of 450.38 g/mol. Its IUPAC name is (E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
• PubChem CID: 50866063
• Molecular Formula: C24H24BrN3O
• Molecular Weight: 450.38 g/mol
• Exact Mass: 449.11
• IUPAC Name: (E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
• SMILES: CCN1c2ccc(/C=C(\C#N)C(=O)Nc3ccc(Br)cc3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C24H24BrN3O/c1-5-28-22-11-6-17(13-21(22)16(2)14-24(28,3)4)12-18(15-26)23(29)27-20-9-7-19(25)8-10-20/h6-14H,5H2,1-4H3,(H,27,29)/b18-12+
• InChIKey: LXDAMJYUNSRSLO-LDADJPATSA-N
• XLogP: 6.02
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.38
LogP ≤ 5	6.02
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)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide (CID 50866063) is (E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide.

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

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

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

The InChIKey is LXDAMJYUNSRSLO-LDADJPATSA-N. The full InChI is InChI=1S/C24H24BrN3O/c1-5-28-22-11-6-17(13-21(22)16(2)14-24(28,3)4)12-18(15-26)23(29)27-20-9-7-19(25)8-10-20/h6-14H,5H2,1-4H3,(H,27,29)/b18-12+.

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

(E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide has a molecular weight of 450.38 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50866063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).