N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

C24H36Cl2N6 — CID 45265946

IUPACN'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCC)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C24H34N6.2ClH/c1-3-13-27-23(25)19-5-9-21(10-6-19)29-15-17-30(18-16-29)22-11-7-20(8-12-22)24(26)28-14-4-2;;/h5-12H,3-4,13-18H2,1-2H3,(H2,25,27)(H2,26,28);2*1H
InChIKeyIBGRWQCBYOMKLF-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.09
Rot. Bonds8

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

N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45265946) has the molecular formula C24H36Cl2N6 and a molecular weight of 479.50 g/mol. Its IUPAC name is N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID45265946
Molecular FormulaC24H36Cl2N6
Molecular Weight479.50 g/mol
Exact Mass478.24
IUPAC NameN'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCC)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C24H34N6.2ClH/c1-3-13-27-23(25)19-5-9-21(10-6-19)29-15-17-30(18-16-29)22-11-7-20(8-12-22)24(26)28-14-4-2;;/h5-12H,3-4,13-18H2,1-2H3,(H2,25,27)(H2,26,28);2*1H
InChIKeyIBGRWQCBYOMKLF-UHFFFAOYSA-N
XLogP4.09
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.09
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'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (CID 45265946) is N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is CCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCC)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is IBGRWQCBYOMKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6.2ClH/c1-3-13-27-23(25)19-5-9-21(10-6-19)29-15-17-30(18-16-29)22-11-7-20(8-12-22)24(26)28-14-4-2;;/h5-12H,3-4,13-18H2,1-2H3,(H2,25,27)(H2,26,28);2*1H.
What are the key properties of N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 479.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propyl-4-[4-[4-(N'-propylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45265946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).