2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride

C32H37ClN8 — CID 11757705

About 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride

2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride (PubChem CID 11757705) has the molecular formula C32H37ClN8 and a molecular weight of 569.16 g/mol. Its IUPAC name is 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride.

Molecular Properties

• Compound Name: 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride
• PubChem CID: 11757705
• Molecular Formula: C32H37ClN8
• Molecular Weight: 569.16 g/mol
• Exact Mass: 568.28
• IUPAC Name: 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride
• SMILES: Cl.N/C(=N\Cc1ccccc1)Nc1ccc(N2CCN(c3ccc(N/C(N)=N/Cc4ccccc4)cc3)CC2)cc1
• InChI: InChI=1S/C32H36N8.ClH/c33-31(35-23-25-7-3-1-4-8-25)37-27-11-15-29(16-12-27)39-19-21-40(22-20-39)30-17-13-28(14-18-30)38-32(34)36-24-26-9-5-2-6-10-26;/h1-18H,19-24H2,(H3,33,35,37)(H3,34,36,38);1H
• InChIKey: RGUNYIXKURINAI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 107.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.16
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride?

The IUPAC name of 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride (CID 11757705) is 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride.

What is the SMILES notation for 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride?

The canonical SMILES for 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride is Cl.N/C(=N\Cc1ccccc1)Nc1ccc(N2CCN(c3ccc(N/C(N)=N/Cc4ccccc4)cc3)CC2)cc1.

What is the InChIKey of 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride?

The InChIKey is RGUNYIXKURINAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8.ClH/c33-31(35-23-25-7-3-1-4-8-25)37-27-11-15-29(16-12-27)39-19-21-40(22-20-39)30-17-13-28(14-18-30)38-32(34)36-24-26-9-5-2-6-10-26;/h1-18H,19-24H2,(H3,33,35,37)(H3,34,36,38);1H.

What are the key properties of 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride?

2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride has a molecular weight of 569.16 g/mol, XLogP of 5.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride is sourced from PubChem (CID 11757705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).