N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

C32H36Cl2N6 — CID 45264215

IUPACN'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\Cc1ccccc1)c1ccc(N2CCN(c3ccc(/C(N)=N/Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C32H34N6.2ClH/c33-31(35-23-25-7-3-1-4-8-25)27-11-15-29(16-12-27)37-19-21-38(22-20-37)30-17-13-28(14-18-30)32(34)36-24-26-9-5-2-6-10-26;;/h1-18H,19-24H2,(H2,33,35)(H2,34,36);2*1H
InChIKeyXPPFCKKBKHBIPV-UHFFFAOYSA-N
MW575.59 g/mol
LogP5.67
Rot. Bonds8

About N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45264215) has the molecular formula C32H36Cl2N6 and a molecular weight of 575.59 g/mol. Its IUPAC name is N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID45264215
Molecular FormulaC32H36Cl2N6
Molecular Weight575.59 g/mol
Exact Mass574.24
IUPAC NameN'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\Cc1ccccc1)c1ccc(N2CCN(c3ccc(/C(N)=N/Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C32H34N6.2ClH/c33-31(35-23-25-7-3-1-4-8-25)27-11-15-29(16-12-27)37-19-21-38(22-20-37)30-17-13-28(14-18-30)32(34)36-24-26-9-5-2-6-10-26;;/h1-18H,19-24H2,(H2,33,35)(H2,34,36);2*1H
InChIKeyXPPFCKKBKHBIPV-UHFFFAOYSA-N
XLogP5.67
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (CID 45264215) is N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is Cl.Cl.N/C(=N\Cc1ccccc1)c1ccc(N2CCN(c3ccc(/C(N)=N/Cc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is XPPFCKKBKHBIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6.2ClH/c33-31(35-23-25-7-3-1-4-8-25)27-11-15-29(16-12-27)37-19-21-38(22-20-37)30-17-13-28(14-18-30)32(34)36-24-26-9-5-2-6-10-26;;/h1-18H,19-24H2,(H2,33,35)(H2,34,36);2*1H.
What are the key properties of N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 575.59 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45264215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).