N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

C20H28Cl2N6 — CID 45265972

IUPACN'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/C)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C20H26N6.2ClH/c1-23-19(21)15-3-7-17(8-4-15)25-11-13-26(14-12-25)18-9-5-16(6-10-18)20(22)24-2;;/h3-10H,11-14H2,1-2H3,(H2,21,23)(H2,22,24);2*1H
InChIKeyBUHQDFNAKDCZTO-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.53
Rot. Bonds4

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

N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45265972) has the molecular formula C20H28Cl2N6 and a molecular weight of 423.39 g/mol. Its IUPAC name is N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID45265972
Molecular FormulaC20H28Cl2N6
Molecular Weight423.39 g/mol
Exact Mass422.18
IUPAC NameN'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/C)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C20H26N6.2ClH/c1-23-19(21)15-3-7-17(8-4-15)25-11-13-26(14-12-25)18-9-5-16(6-10-18)20(22)24-2;;/h3-10H,11-14H2,1-2H3,(H2,21,23)(H2,22,24);2*1H
InChIKeyBUHQDFNAKDCZTO-UHFFFAOYSA-N
XLogP2.53
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.53
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'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (CID 45265972) is N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is C/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/C)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is BUHQDFNAKDCZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6.2ClH/c1-23-19(21)15-3-7-17(8-4-15)25-11-13-26(14-12-25)18-9-5-16(6-10-18)20(22)24-2;;/h3-10H,11-14H2,1-2H3,(H2,21,23)(H2,22,24);2*1H.
What are the key properties of N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 423.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45265972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).