4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride

C20H26Cl2N6 — CID 23302649

IUPAC4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1
InChIInChI=1S/C20H24N6.2ClH/c1-25-8-10-26(11-9-25)16-6-7-17-18(13-16)24-19(23-17)12-14-2-4-15(5-3-14)20(21)22;;/h2-7,13H,8-12H2,1H3,(H3,21,22)(H,23,24);2*1H
InChIKeyOZOYHRPFWLHEEX-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.03
Rot. Bonds4

About 4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride

4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride (PubChem CID 23302649) has the molecular formula C20H26Cl2N6 and a molecular weight of 421.38 g/mol. Its IUPAC name is 4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
PubChem CID23302649
Molecular FormulaC20H26Cl2N6
Molecular Weight421.38 g/mol
Exact Mass420.16
IUPAC Name4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1
InChIInChI=1S/C20H24N6.2ClH/c1-25-8-10-26(11-9-25)16-6-7-17-18(13-16)24-19(23-17)12-14-2-4-15(5-3-14)20(21)22;;/h2-7,13H,8-12H2,1H3,(H3,21,22)(H,23,24);2*1H
InChIKeyOZOYHRPFWLHEEX-UHFFFAOYSA-N
XLogP3.03
TPSA85.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
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-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride (CID 23302649) is 4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1.
What is the InChIKey of 4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is OZOYHRPFWLHEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6.2ClH/c1-25-8-10-26(11-9-25)16-6-7-17-18(13-16)24-19(23-17)12-14-2-4-15(5-3-14)20(21)22;;/h2-7,13H,8-12H2,1H3,(H3,21,22)(H,23,24);2*1H.
What are the key properties of 4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride?
4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 421.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 23302649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).