(E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide

C29H28ClN3O2 — CID 54591118

About (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 54591118) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
• PubChem CID: 54591118
• Molecular Formula: C29H28ClN3O2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.19
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
• SMILES: CN(C)CCNC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C29H28ClN3O2/c1-33(2)18-17-31-29(34)27(19-21-7-12-24(30)13-8-21)22-10-15-26(16-11-22)35-20-25-14-9-23-5-3-4-6-28(23)32-25/h3-16,19H,17-18,20H2,1-2H3,(H,31,34)/b27-19+
• InChIKey: JOZONIBBUMWPIO-ZXVVBBHZSA-N
• XLogP: 5.69
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (CID 54591118) is (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is CN(C)CCNC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The InChIKey is JOZONIBBUMWPIO-ZXVVBBHZSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-33(2)18-17-31-29(34)27(19-21-7-12-24(30)13-8-21)22-10-15-26(16-11-22)35-20-25-14-9-23-5-3-4-6-28(23)32-25/h3-16,19H,17-18,20H2,1-2H3,(H,31,34)/b27-19+.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 486.02 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 54591118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).