N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide

C43H55N9 — CID 176870947

About N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide

N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide (PubChem CID 176870947) has the molecular formula C43H55N9 and a molecular weight of 697.98 g/mol. Its IUPAC name is N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide
• PubChem CID: 176870947
• Molecular Formula: C43H55N9
• Molecular Weight: 697.98 g/mol
• Exact Mass: 697.46
• IUPAC Name: N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide
• SMILES: CN(/N=N/c1ccc(/C(N)=N/CCC2CCN(Cc3ccccc3)CC2)cc1)c1ccc(/C(N)=N/CCC2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C43H55N9/c1-50(41-18-14-39(15-19-41)43(45)47-27-21-35-24-30-52(31-25-35)33-37-10-6-3-7-11-37)49-48-40-16-12-38(13-17-40)42(44)46-26-20-34-22-28-51(29-23-34)32-36-8-4-2-5-9-36/h2-19,34-35H,20-33H2,1H3,(H2,44,46)(H2,45,47)/b49-48+
• InChIKey: DZDPJRBLIPFSGW-DSIMXMMZSA-N
• XLogP: 7.84
• TPSA: 111.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.98
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide?

The IUPAC name of N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide (CID 176870947) is N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide.

What is the SMILES notation for N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide?

The canonical SMILES for N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide is CN(/N=N/c1ccc(/C(N)=N/CCC2CCN(Cc3ccccc3)CC2)cc1)c1ccc(/C(N)=N/CCC2CCN(Cc3ccccc3)CC2)cc1.

What is the InChIKey of N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide?

The InChIKey is DZDPJRBLIPFSGW-DSIMXMMZSA-N. The full InChI is InChI=1S/C43H55N9/c1-50(41-18-14-39(15-19-41)43(45)47-27-21-35-24-30-52(31-25-35)33-37-10-6-3-7-11-37)49-48-40-16-12-38(13-17-40)42(44)46-26-20-34-22-28-51(29-23-34)32-36-8-4-2-5-9-36/h2-19,34-35H,20-33H2,1H3,(H2,44,46)(H2,45,47)/b49-48+.

What are the key properties of N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide?

N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide has a molecular weight of 697.98 g/mol, XLogP of 7.84, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide is sourced from PubChem (CID 176870947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).