5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid

C18H23N3O4 — CID 154906821

IUPAC5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid
SMILESO=C1CCC(CN2CCC(c3nc4ccccc4[nH]3)CC2)O1.O=CO
InChIInChI=1S/C17H21N3O2.CH2O2/c21-16-6-5-13(22-16)11-20-9-7-12(8-10-20)17-18-14-3-1-2-4-15(14)19-17;2-1-3/h1-4,12-13H,5-11H2,(H,18,19);1H,(H,2,3)
InChIKeyXJCSXTOROIICDC-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.15
Rot. Bonds3

About 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid

5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid (PubChem CID 154906821) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid.

Molecular Properties

Compound Name5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid
PubChem CID154906821
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid
SMILESO=C1CCC(CN2CCC(c3nc4ccccc4[nH]3)CC2)O1.O=CO
InChIInChI=1S/C17H21N3O2.CH2O2/c21-16-6-5-13(22-16)11-20-9-7-12(8-10-20)17-18-14-3-1-2-4-15(14)19-17;2-1-3/h1-4,12-13H,5-11H2,(H,18,19);1H,(H,2,3)
InChIKeyXJCSXTOROIICDC-UHFFFAOYSA-N
XLogP2.15
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one
CID 131900207
2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole
CID 43817655
3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-ol
CID 111112410
2-(1-butylpiperidin-4-yl)-1H-benzimidazole
CID 150629700
2-[1-(oxan-2-ylmethyl)piperidin-3-yl]-1H-benzimidazole
CID 56852354
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopentylacetamide
CID 16810435
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 16810440
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-benzimidazole
CID 16798070
2-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 24731939
5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897963
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclohexylacetamide
CID 16810436

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid?
The IUPAC name of 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid (CID 154906821) is 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid.
What is the SMILES notation for 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid?
The canonical SMILES for 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid is O=C1CCC(CN2CCC(c3nc4ccccc4[nH]3)CC2)O1.O=CO.
What is the InChIKey of 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid?
The InChIKey is XJCSXTOROIICDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.CH2O2/c21-16-6-5-13(22-16)11-20-9-7-12(8-10-20)17-18-14-3-1-2-4-15(14)19-17;2-1-3/h1-4,12-13H,5-11H2,(H,18,19);1H,(H,2,3).
What are the key properties of 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid?
5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid has a molecular weight of 345.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]oxolan-2-one;formic acid is sourced from PubChem (CID 154906821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).