(E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C26H29F3N4O2 — CID 58646208

About (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 58646208) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 58646208
• Molecular Formula: C26H29F3N4O2
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.22
• IUPAC Name: (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: CCN(CC)CCNc1cc(C)c2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2n1
• InChI: InChI=1S/C26H29F3N4O2/c1-4-33(5-2)15-14-30-24-16-18(3)22-17-20(9-12-23(22)32-24)31-25(34)13-8-19-6-10-21(11-7-19)35-26(27,28)29/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,30,32)(H,31,34)/b13-8+
• InChIKey: ZWCVERCKWONNGF-MDWZMJQESA-N
• XLogP: 5.85
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 58646208) is (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is CCN(CC)CCNc1cc(C)c2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2n1.

What is the InChIKey of (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is ZWCVERCKWONNGF-MDWZMJQESA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-4-33(5-2)15-14-30-24-16-18(3)22-17-20(9-12-23(22)32-24)31-25(34)13-8-19-6-10-21(11-7-19)35-26(27,28)29/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,30,32)(H,31,34)/b13-8+.

What are the key properties of (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

(E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 486.54 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 58646208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).