1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine

C27H32Cl2F2N6 — CID 89271925

About 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine

1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine (PubChem CID 89271925) has the molecular formula C27H32Cl2F2N6 and a molecular weight of 549.50 g/mol. Its IUPAC name is 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine
• PubChem CID: 89271925
• Molecular Formula: C27H32Cl2F2N6
• Molecular Weight: 549.50 g/mol
• Exact Mass: 548.20
• IUPAC Name: 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine
• SMILES: C=C/C(N)=C(\N/C(N)=N/Cc1cc(F)cc(F)c1)N(CCC1CCNCC1)C(=C)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H32Cl2F2N6/c1-3-24(32)26(36-27(33)35-16-19-13-20(30)15-21(31)14-19)37(12-9-18-7-10-34-11-8-18)17(2)25-22(28)5-4-6-23(25)29/h3-6,13-15,18,34H,1-2,7-12,16,32H2,(H3,33,35,36)/b26-24-
• InChIKey: DRKUJWVELDNBOP-LCUIJRPUSA-N
• XLogP: 5.35
• TPSA: 91.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine?

The IUPAC name of 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine (CID 89271925) is 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine.

What is the SMILES notation for 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine?

The canonical SMILES for 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine is C=C/C(N)=C(\N/C(N)=N/Cc1cc(F)cc(F)c1)N(CCC1CCNCC1)C(=C)c1c(Cl)cccc1Cl.

What is the InChIKey of 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine?

The InChIKey is DRKUJWVELDNBOP-LCUIJRPUSA-N. The full InChI is InChI=1S/C27H32Cl2F2N6/c1-3-24(32)26(36-27(33)35-16-19-13-20(30)15-21(31)14-19)37(12-9-18-7-10-34-11-8-18)17(2)25-22(28)5-4-6-23(25)29/h3-6,13-15,18,34H,1-2,7-12,16,32H2,(H3,33,35,36)/b26-24-.

What are the key properties of 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine?

1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine has a molecular weight of 549.50 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine is sourced from PubChem (CID 89271925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).