N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

C22H32Cl2N6 — CID 45265966

IUPACN'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CC)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C22H30N6.2ClH/c1-3-25-21(23)17-5-9-19(10-6-17)27-13-15-28(16-14-27)20-11-7-18(8-12-20)22(24)26-4-2;;/h5-12H,3-4,13-16H2,1-2H3,(H2,23,25)(H2,24,26);2*1H
InChIKeyGKOBYMQQXJTSEK-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.31
Rot. Bonds6

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

N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45265966) has the molecular formula C22H32Cl2N6 and a molecular weight of 451.45 g/mol. Its IUPAC name is N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID45265966
Molecular FormulaC22H32Cl2N6
Molecular Weight451.45 g/mol
Exact Mass450.21
IUPAC NameN'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CC)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C22H30N6.2ClH/c1-3-25-21(23)17-5-9-19(10-6-17)27-13-15-28(16-14-27)20-11-7-18(8-12-20)22(24)26-4-2;;/h5-12H,3-4,13-16H2,1-2H3,(H2,23,25)(H2,24,26);2*1H
InChIKeyGKOBYMQQXJTSEK-UHFFFAOYSA-N
XLogP3.31
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.31
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'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (CID 45265966) is N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is CC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CC)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is GKOBYMQQXJTSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6.2ClH/c1-3-25-21(23)17-5-9-19(10-6-17)27-13-15-28(16-14-27)20-11-7-18(8-12-20)22(24)26-4-2;;/h5-12H,3-4,13-16H2,1-2H3,(H2,23,25)(H2,24,26);2*1H.
What are the key properties of N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 451.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45265966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).