N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

C26H40Cl2N6 — CID 10413899

IUPACN'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H38N6.2ClH/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-32(20-18-31)24-13-9-22(10-14-24)26(28)30-16-6-4-2;;/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30);2*1H
InChIKeyGLBOCFDBYCIUNJ-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.87
Rot. Bonds10

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

N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 10413899) has the molecular formula C26H40Cl2N6 and a molecular weight of 507.55 g/mol. Its IUPAC name is N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID10413899
Molecular FormulaC26H40Cl2N6
Molecular Weight507.55 g/mol
Exact Mass506.27
IUPAC NameN'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H38N6.2ClH/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-32(20-18-31)24-13-9-22(10-14-24)26(28)30-16-6-4-2;;/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30);2*1H
InChIKeyGLBOCFDBYCIUNJ-UHFFFAOYSA-N
XLogP4.87
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (CID 10413899) is N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is CCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is GLBOCFDBYCIUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6.2ClH/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-32(20-18-31)24-13-9-22(10-14-24)26(28)30-16-6-4-2;;/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30);2*1H.
What are the key properties of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 507.55 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 10413899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).