4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride

C31H43Cl4FN4O — CID 140734438

About 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride

4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride (PubChem CID 140734438) has the molecular formula C31H43Cl4FN4O and a molecular weight of 648.52 g/mol. Its IUPAC name is 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride.

Molecular Properties

• Compound Name: 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride
• PubChem CID: 140734438
• Molecular Formula: C31H43Cl4FN4O
• Molecular Weight: 648.52 g/mol
• Exact Mass: 646.22
• IUPAC Name: 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride
• SMILES: CN1CCN(Cc2cc(CNC3(c4ccccc4F)CCN(Cc4ccccc4)CC3)ccc2O)CC1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C31H39FN4O.4ClH/c1-34-17-19-36(20-18-34)24-27-21-26(11-12-30(27)37)22-33-31(28-9-5-6-10-29(28)32)13-15-35(16-14-31)23-25-7-3-2-4-8-25;;;;/h2-12,21,33,37H,13-20,22-24H2,1H3;4*1H
• InChIKey: OAGQDUXZGFJHMM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 41.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.52
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride?

The IUPAC name of 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride (CID 140734438) is 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride.

What is the SMILES notation for 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride?

The canonical SMILES for 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride is CN1CCN(Cc2cc(CNC3(c4ccccc4F)CCN(Cc4ccccc4)CC3)ccc2O)CC1.Cl.Cl.Cl.Cl.

What is the InChIKey of 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride?

The InChIKey is OAGQDUXZGFJHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O.4ClH/c1-34-17-19-36(20-18-34)24-27-21-26(11-12-30(27)37)22-33-31(28-9-5-6-10-29(28)32)13-15-35(16-14-31)23-25-7-3-2-4-8-25;;;;/h2-12,21,33,37H,13-20,22-24H2,1H3;4*1H.

What are the key properties of 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride?

4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride has a molecular weight of 648.52 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride is sourced from PubChem (CID 140734438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).