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

C24H26N4O9 — CID 71780693

IUPAC2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
SMILESO=C(CN1CCN(Cc2nc3ccccc3[nH]2)CC1)c1ccccc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C20H22N4O.2C2H2O4/c25-19(16-6-2-1-3-7-16)14-23-10-12-24(13-11-23)15-20-21-17-8-4-5-9-18(17)22-20;2*3-1(4)2(5)6/h1-9H,10-15H2,(H,21,22);2*(H,3,4)(H,5,6)
InChIKeyVBPLHDFMUKKUSD-UHFFFAOYSA-N
MW514.49 g/mol
LogP0.87
Rot. Bonds5

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

2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid (PubChem CID 71780693) has the molecular formula C24H26N4O9 and a molecular weight of 514.49 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
PubChem CID71780693
Molecular FormulaC24H26N4O9
Molecular Weight514.49 g/mol
Exact Mass514.17
IUPAC Name2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
SMILESO=C(CN1CCN(Cc2nc3ccccc3[nH]2)CC1)c1ccccc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C20H22N4O.2C2H2O4/c25-19(16-6-2-1-3-7-16)14-23-10-12-24(13-11-23)15-20-21-17-8-4-5-9-18(17)22-20;2*3-1(4)2(5)6/h1-9H,10-15H2,(H,21,22);2*(H,3,4)(H,5,6)
InChIKeyVBPLHDFMUKKUSD-UHFFFAOYSA-N
XLogP0.87
TPSA201.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid
CID 71780680
2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780611
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid
CID 71780628
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 69199029
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124846890
2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11289781
2-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1H-benzimidazole
CID 51697276

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid?
The IUPAC name of 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid (CID 71780693) is 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid is O=C(CN1CCN(Cc2nc3ccccc3[nH]2)CC1)c1ccccc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid?
The InChIKey is VBPLHDFMUKKUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O.2C2H2O4/c25-19(16-6-2-1-3-7-16)14-23-10-12-24(13-11-23)15-20-21-17-8-4-5-9-18(17)22-20;2*3-1(4)2(5)6/h1-9H,10-15H2,(H,21,22);2*(H,3,4)(H,5,6).
What are the key properties of 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid?
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid has a molecular weight of 514.49 g/mol, XLogP of 0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid is sourced from PubChem (CID 71780693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).