3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one

C12H15N3O — CID 162642414

IUPAC3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one
SMILES[2H]C1([2H])CNCC([2H])([2H])C1([2H])n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)/i5D2,6D2,9D
InChIKeyBYNBAMHAURJNTR-ICEZWLFOSA-N
MW222.30 g/mol
LogP1.25
Rot. Bonds1

About 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one

3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one (PubChem CID 162642414) has the molecular formula C12H15N3O and a molecular weight of 222.30 g/mol. Its IUPAC name is 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one
PubChem CID162642414
Molecular FormulaC12H15N3O
Molecular Weight222.30 g/mol
Exact Mass222.15
IUPAC Name3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one
SMILES[2H]C1([2H])CNCC([2H])([2H])C1([2H])n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)/i5D2,6D2,9D
InChIKeyBYNBAMHAURJNTR-ICEZWLFOSA-N
XLogP1.25
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 139765668
3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 70115038
3-(4-aminocyclohexyl)-1H-benzimidazol-2-one
CID 23092402
3-[1-(3-piperidin-4-ylpropyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968501
3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one
CID 90264569
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-(piperidin-4-ylmethyl)-1H-benzimidazol-2-one
CID 15585637
3-(1-propan-2-ylpyrrolidin-2-yl)-1H-benzimidazol-2-one
CID 117206342
3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one
CID 143122601
6-hydroxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 83415288
3-[1-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride
CID 21076275
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one (CID 162642414) is 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one is [2H]C1([2H])CNCC([2H])([2H])C1([2H])n1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one?
The InChIKey is BYNBAMHAURJNTR-ICEZWLFOSA-N. The full InChI is InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)/i5D2,6D2,9D.
What are the key properties of 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one?
3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one has a molecular weight of 222.30 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 162642414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).