2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

C26H35Cl2N5O — CID 176979129

About 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 176979129) has the molecular formula C26H35Cl2N5O and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• PubChem CID: 176979129
• Molecular Formula: C26H35Cl2N5O
• Molecular Weight: 504.51 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• SMILES: C=CC1N=C(N2CC(C3CCCN(CCO)C3)C2)C=C(NC(C)c2ccc(Cl)cc2Cl)C1N=C
• InChI: InChI=1S/C26H35Cl2N5O/c1-4-23-26(29-3)24(30-17(2)21-8-7-20(27)12-22(21)28)13-25(31-23)33-15-19(16-33)18-6-5-9-32(14-18)10-11-34/h4,7-8,12-13,17-19,23,26,30,34H,1,3,5-6,9-11,14-16H2,2H3
• InChIKey: FFVRGUSHLSYAHN-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 63.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 176979129) is 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is C=CC1N=C(N2CC(C3CCCN(CCO)C3)C2)C=C(NC(C)c2ccc(Cl)cc2Cl)C1N=C.

What is the InChIKey of 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The InChIKey is FFVRGUSHLSYAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N5O/c1-4-23-26(29-3)24(30-17(2)21-8-7-20(27)12-22(21)28)13-25(31-23)33-15-19(16-33)18-6-5-9-32(14-18)10-11-34/h4,7-8,12-13,17-19,23,26,30,34H,1,3,5-6,9-11,14-16H2,2H3.

What are the key properties of 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 504.51 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 176979129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).