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

C16H20N4O5 — CID 121074357

IUPAC1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
SMILESCC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H18N4O.C2H2O4/c1-11(19)18-8-6-17(7-9-18)10-14-15-12-4-2-3-5-13(12)16-14;3-1(4)2(5)6/h2-5H,6-10H2,1H3,(H,15,16);(H,3,4)(H,5,6)
InChIKeyQIYZXMWXLLDLCL-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.38
Rot. Bonds2

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

1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid (PubChem CID 121074357) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
PubChem CID121074357
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
SMILESCC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H18N4O.C2H2O4/c1-11(19)18-8-6-17(7-9-18)10-14-15-12-4-2-3-5-13(12)16-14;3-1(4)2(5)6/h2-5H,6-10H2,1H3,(H,15,16);(H,3,4)(H,5,6)
InChIKeyQIYZXMWXLLDLCL-UHFFFAOYSA-N
XLogP0.38
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
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
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(3-ethyl-4-pyridinyl)methanone
CID 86806429
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 97248115
2-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1H-benzimidazole
CID 51697276
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid
CID 71780680

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid (CID 121074357) is 1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid is CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is QIYZXMWXLLDLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O.C2H2O4/c1-11(19)18-8-6-17(7-9-18)10-14-15-12-4-2-3-5-13(12)16-14;3-1(4)2(5)6/h2-5H,6-10H2,1H3,(H,15,16);(H,3,4)(H,5,6).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 348.36 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 121074357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).