3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione

C18H22N2O3 — CID 20707055

IUPAC3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione
SMILESCC(=O)C(CN1CCC(c2noc3ccccc23)CC1)C(C)=O
InChIInChI=1S/C18H22N2O3/c1-12(21)16(13(2)22)11-20-9-7-14(8-10-20)18-15-5-3-4-6-17(15)23-19-18/h3-6,14,16H,7-11H2,1-2H3
InChIKeyZQGPGOKJVCCDST-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.80
Rot. Bonds5

About 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione

3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione (PubChem CID 20707055) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione
PubChem CID20707055
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione
SMILESCC(=O)C(CN1CCC(c2noc3ccccc23)CC1)C(C)=O
InChIInChI=1S/C18H22N2O3/c1-12(21)16(13(2)22)11-20-9-7-14(8-10-20)18-15-5-3-4-6-17(15)23-19-18/h3-6,14,16H,7-11H2,1-2H3
InChIKeyZQGPGOKJVCCDST-UHFFFAOYSA-N
XLogP2.80
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 15941056
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
CID 70410215
3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride
CID 13076451
[4-(1,2-benzoxazol-3-yl)piperidin-1-yl] benzoate
CID 13078339
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one
CID 70468999
N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide
CID 167189406
3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine
CID 167189702
3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 142644427
5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 170960928
acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 159757597

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione?
The IUPAC name of 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione (CID 20707055) is 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione?
The canonical SMILES for 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione is CC(=O)C(CN1CCC(c2noc3ccccc23)CC1)C(C)=O.
What is the InChIKey of 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione?
The InChIKey is ZQGPGOKJVCCDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12(21)16(13(2)22)11-20-9-7-14(8-10-20)18-15-5-3-4-6-17(15)23-19-18/h3-6,14,16H,7-11H2,1-2H3.
What are the key properties of 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione?
3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione has a molecular weight of 314.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione is sourced from PubChem (CID 20707055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).