2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid

C23H24N6O5 — CID 71780611

IUPAC2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
SMILESO=C(Cn1cnc2ccccc21)N1CCN(Cc2nc3ccccc3[nH]2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H22N6O.C2H2O4/c28-21(14-27-15-22-18-7-3-4-8-19(18)27)26-11-9-25(10-12-26)13-20-23-16-5-1-2-6-17(16)24-20;3-1(4)2(5)6/h1-8,15H,9-14H2,(H,23,24);(H,3,4)(H,5,6)
InChIKeyLUXDWABTUJSCIH-UHFFFAOYSA-N
MW464.48 g/mol
LogP1.41
Rot. Bonds4

About 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid

2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid (PubChem CID 71780611) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
PubChem CID71780611
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
SMILESO=C(Cn1cnc2ccccc21)N1CCN(Cc2nc3ccccc3[nH]2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H22N6O.C2H2O4/c28-21(14-27-15-22-18-7-3-4-8-19(18)27)26-11-9-25(10-12-26)13-20-23-16-5-1-2-6-17(16)24-20;3-1(4)2(5)6/h1-8,15H,9-14H2,(H,23,24);(H,3,4)(H,5,6)
InChIKeyLUXDWABTUJSCIH-UHFFFAOYSA-N
XLogP1.41
TPSA144.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid
CID 71780628
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039
1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(2-chloroanilino)ethanone
CID 46887747
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid
CID 71780680
(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 69199029
1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid
CID 71564696
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11289781

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid (CID 71780611) is 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid is O=C(Cn1cnc2ccccc21)N1CCN(Cc2nc3ccccc3[nH]2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is LUXDWABTUJSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O.C2H2O4/c28-21(14-27-15-22-18-7-3-4-8-19(18)27)26-11-9-25(10-12-26)13-20-23-16-5-1-2-6-17(16)24-20;3-1(4)2(5)6/h1-8,15H,9-14H2,(H,23,24);(H,3,4)(H,5,6).
What are the key properties of 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 464.48 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 71780611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).