2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide

C38H44ClFN4O — CID 130443645

About 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide

2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide (PubChem CID 130443645) has the molecular formula C38H44ClFN4O and a molecular weight of 627.25 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide
• PubChem CID: 130443645
• Molecular Formula: C38H44ClFN4O
• Molecular Weight: 627.25 g/mol
• Exact Mass: 626.32
• IUPAC Name: 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide
• SMILES: C=C(NCCc1c(Cl)cccc1CC)C(=O)Nc1ccc(Cc2ccnc3cc(CCC4CCNCC4)c(CC)cc23)c(F)c1
• InChI: InChI=1S/C38H44ClFN4O/c1-4-27-7-6-8-35(39)33(27)16-20-42-25(3)38(45)44-32-12-11-31(36(40)24-32)21-30-15-19-43-37-23-29(28(5-2)22-34(30)37)10-9-26-13-17-41-18-14-26/h6-8,11-12,15,19,22-24,26,41-42H,3-5,9-10,13-14,16-18,20-21H2,1-2H3,(H,44,45)
• InChIKey: OSNBQNFEMCFDGC-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.25
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide?

The IUPAC name of 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide (CID 130443645) is 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide.

What is the SMILES notation for 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide?

The canonical SMILES for 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide is C=C(NCCc1c(Cl)cccc1CC)C(=O)Nc1ccc(Cc2ccnc3cc(CCC4CCNCC4)c(CC)cc23)c(F)c1.

What is the InChIKey of 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide?

The InChIKey is OSNBQNFEMCFDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClFN4O/c1-4-27-7-6-8-35(39)33(27)16-20-42-25(3)38(45)44-32-12-11-31(36(40)24-32)21-30-15-19-43-37-23-29(28(5-2)22-34(30)37)10-9-26-13-17-41-18-14-26/h6-8,11-12,15,19,22-24,26,41-42H,3-5,9-10,13-14,16-18,20-21H2,1-2H3,(H,44,45).

What are the key properties of 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide?

2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide has a molecular weight of 627.25 g/mol, XLogP of 7.96, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 130443645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).