3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide

C26H33Cl2N7O — CID 142587388

About 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide

3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide (PubChem CID 142587388) has the molecular formula C26H33Cl2N7O and a molecular weight of 530.50 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide.

Molecular Properties

• Compound Name: 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide
• PubChem CID: 142587388
• Molecular Formula: C26H33Cl2N7O
• Molecular Weight: 530.50 g/mol
• Exact Mass: 529.21
• IUPAC Name: 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide
• SMILES: [H]/N=C(\C#N)c1ncc(N2CC(C3CCCN(CCC(C)O)C3)C2)nc1NC(C)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H33Cl2N7O/c1-16(36)7-9-34-8-3-4-18(13-34)19-14-35(15-19)24-12-31-25(23(30)11-29)26(33-24)32-17(2)21-6-5-20(27)10-22(21)28/h5-6,10,12,16-19,30,36H,3-4,7-9,13-15H2,1-2H3,(H,32,33)/b30-23+
• InChIKey: CPRNVBHONRBBFX-JJKYIXSRSA-N
• XLogP: 4.77
• TPSA: 112.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide?

The IUPAC name of 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide (CID 142587388) is 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide.

What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide?

The canonical SMILES for 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide is [H]/N=C(\C#N)c1ncc(N2CC(C3CCCN(CCC(C)O)C3)C2)nc1NC(C)c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide?

The InChIKey is CPRNVBHONRBBFX-JJKYIXSRSA-N. The full InChI is InChI=1S/C26H33Cl2N7O/c1-16(36)7-9-34-8-3-4-18(13-34)19-14-35(15-19)24-12-31-25(23(30)11-29)26(33-24)32-17(2)21-6-5-20(27)10-22(21)28/h5-6,10,12,16-19,30,36H,3-4,7-9,13-15H2,1-2H3,(H,32,33)/b30-23+.

What are the key properties of 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide?

3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide has a molecular weight of 530.50 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide is sourced from PubChem (CID 142587388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).