1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine

C26H31ClF2N6 — CID 89271686

About 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine

1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine (PubChem CID 89271686) has the molecular formula C26H31ClF2N6 and a molecular weight of 501.03 g/mol. Its IUPAC name is 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine
• PubChem CID: 89271686
• Molecular Formula: C26H31ClF2N6
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.23
• IUPAC Name: 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine
• SMILES: C=C/C(N)=C(\N/C(N)=N/Cc1cc(F)ccc1F)N(C[C@@H]1CCCNC1)C(=C)c1ccccc1Cl
• InChI: InChI=1S/C26H31ClF2N6/c1-3-24(30)25(34-26(31)33-15-19-13-20(28)10-11-23(19)29)35(16-18-7-6-12-32-14-18)17(2)21-8-4-5-9-22(21)27/h3-5,8-11,13,18,32H,1-2,6-7,12,14-16,30H2,(H3,31,33,34)/b25-24-/t18-/m1/s1
• InChIKey: CCZUDHHRKXSTPS-XDQFEMHDSA-N
• XLogP: 4.31
• TPSA: 91.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	4.31
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-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine?

The IUPAC name of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine (CID 89271686) is 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine.

What is the SMILES notation for 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine?

The canonical SMILES for 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine is C=C/C(N)=C(\N/C(N)=N/Cc1cc(F)ccc1F)N(C[C@@H]1CCCNC1)C(=C)c1ccccc1Cl.

What is the InChIKey of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine?

The InChIKey is CCZUDHHRKXSTPS-XDQFEMHDSA-N. The full InChI is InChI=1S/C26H31ClF2N6/c1-3-24(30)25(34-26(31)33-15-19-13-20(28)10-11-23(19)29)35(16-18-7-6-12-32-14-18)17(2)21-8-4-5-9-22(21)27/h3-5,8-11,13,18,32H,1-2,6-7,12,14-16,30H2,(H3,31,33,34)/b25-24-/t18-/m1/s1.

What are the key properties of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine?

1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine has a molecular weight of 501.03 g/mol, XLogP of 4.31, 9 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-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine is sourced from PubChem (CID 89271686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).