bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride

C26H42Cl4N8O — CID 67157381

IUPACbis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride
SMILESCCN1CCN(c2nc3ccccc3[nH]2)CC1.CCN1CCN(c2nc3ccccc3[nH]2)CC1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C13H18N4.4ClH.H2O/c2*1-2-16-7-9-17(10-8-16)13-14-11-5-3-4-6-12(11)15-13;;;;;/h2*3-6H,2,7-10H2,1H3,(H,14,15);4*1H;1H2
InChIKeyHMDLKWBNLFRGKM-UHFFFAOYSA-N
MW624.49 g/mol
LogP4.27
Rot. Bonds4

About bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride

bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride (PubChem CID 67157381) has the molecular formula C26H42Cl4N8O and a molecular weight of 624.49 g/mol. Its IUPAC name is bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride
PubChem CID67157381
Molecular FormulaC26H42Cl4N8O
Molecular Weight624.49 g/mol
Exact Mass622.22
IUPAC Namebis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride
SMILESCCN1CCN(c2nc3ccccc3[nH]2)CC1.CCN1CCN(c2nc3ccccc3[nH]2)CC1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C13H18N4.4ClH.H2O/c2*1-2-16-7-9-17(10-8-16)13-14-11-5-3-4-6-12(11)15-13;;;;;/h2*3-6H,2,7-10H2,1H3,(H,14,15);4*1H;1H2
InChIKeyHMDLKWBNLFRGKM-UHFFFAOYSA-N
XLogP4.27
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole
CID 63392230
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
2-[4-(methoxymethyl)piperidin-1-yl]-1H-benzimidazole
CID 133410263
5-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 133455374
2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 123435084
2-[4-(cyclopentylmethoxy)piperidin-1-yl]-1H-benzimidazole
CID 133410848
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264
2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
CID 66504229
(3R)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 97331869

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride?
The IUPAC name of bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride (CID 67157381) is bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride?
The canonical SMILES for bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride is CCN1CCN(c2nc3ccccc3[nH]2)CC1.CCN1CCN(c2nc3ccccc3[nH]2)CC1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride?
The InChIKey is HMDLKWBNLFRGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N4.4ClH.H2O/c2*1-2-16-7-9-17(10-8-16)13-14-11-5-3-4-6-12(11)15-13;;;;;/h2*3-6H,2,7-10H2,1H3,(H,14,15);4*1H;1H2.
What are the key properties of bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride?
bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride has a molecular weight of 624.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride is sourced from PubChem (CID 67157381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).