4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride

C18H24Cl2N6 — CID 45264397

IUPAC4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/[H])cc3)CC2)cc1
InChIInChI=1S/C18H22N6.2ClH/c19-17(20)13-1-5-15(6-2-13)23-9-11-24(12-10-23)16-7-3-14(4-8-16)18(21)22;;/h1-8H,9-12H2,(H3,19,20)(H3,21,22);2*1H
InChIKeyBVTRDODAVVGXFO-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.42
Rot. Bonds4

About 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride

4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45264397) has the molecular formula C18H24Cl2N6 and a molecular weight of 395.34 g/mol. Its IUPAC name is 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID45264397
Molecular FormulaC18H24Cl2N6
Molecular Weight395.34 g/mol
Exact Mass394.14
IUPAC Name4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/[H])cc3)CC2)cc1
InChIInChI=1S/C18H22N6.2ClH/c19-17(20)13-1-5-15(6-2-13)23-9-11-24(12-10-23)16-7-3-14(4-8-16)18(21)22;;/h1-8H,9-12H2,(H3,19,20)(H3,21,22);2*1H
InChIKeyBVTRDODAVVGXFO-UHFFFAOYSA-N
XLogP2.42
TPSA106.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.42
H-Bond Donors ≤ 54
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 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride (CID 45264397) is 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/[H])cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is BVTRDODAVVGXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6.2ClH/c19-17(20)13-1-5-15(6-2-13)23-9-11-24(12-10-23)16-7-3-14(4-8-16)18(21)22;;/h1-8H,9-12H2,(H3,19,20)(H3,21,22);2*1H.
What are the key properties of 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 395.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45264397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).