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

C27H33ClF2N6 — CID 89271929

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

1-[(1Z)-2-amino-1-[1-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine (PubChem CID 89271929) has the molecular formula C27H33ClF2N6 and a molecular weight of 515.05 g/mol. Its IUPAC name is 1-[(1Z)-2-amino-1-[1-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1Z)-2-amino-1-[1-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine
• PubChem CID: 89271929
• Molecular Formula: C27H33ClF2N6
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.24
• IUPAC Name: 1-[(1Z)-2-amino-1-[1-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine
• SMILES: C=C/C(N)=C(\N/C(N)=N/Cc1ccccc1Cl)N(CCC1CCNCC1)C(=C)c1cccc(F)c1F
• InChI: InChI=1S/C27H33ClF2N6/c1-3-24(31)26(35-27(32)34-17-20-7-4-5-9-22(20)28)36(16-13-19-11-14-33-15-12-19)18(2)21-8-6-10-23(29)25(21)30/h3-10,19,33H,1-2,11-17,31H2,(H3,32,34,35)/b26-24-
• InChIKey: UDTRYAWUYKWHCI-LCUIJRPUSA-N
• XLogP: 4.70
• TPSA: 91.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	4.70
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-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine?

The IUPAC name of 1-[(1Z)-2-amino-1-[1-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine (CID 89271929) is 1-[(1Z)-2-amino-1-[1-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine.

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

The canonical SMILES for 1-[(1Z)-2-amino-1-[1-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine is C=C/C(N)=C(\N/C(N)=N/Cc1ccccc1Cl)N(CCC1CCNCC1)C(=C)c1cccc(F)c1F.

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

The InChIKey is UDTRYAWUYKWHCI-LCUIJRPUSA-N. The full InChI is InChI=1S/C27H33ClF2N6/c1-3-24(31)26(35-27(32)34-17-20-7-4-5-9-22(20)28)36(16-13-19-11-14-33-15-12-19)18(2)21-8-6-10-23(29)25(21)30/h3-10,19,33H,1-2,11-17,31H2,(H3,32,34,35)/b26-24-.

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

1-[(1Z)-2-amino-1-[1-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine has a molecular weight of 515.05 g/mol, XLogP of 4.70, 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-(2,3-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine is sourced from PubChem (CID 89271929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).