1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone

C14H23NO3 — CID 126833813

IUPAC1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone
SMILESC#CC1(O)CCN(C(=O)COCCCCC)CC1
InChIInChI=1S/C14H23NO3/c1-3-5-6-11-18-12-13(16)15-9-7-14(17,4-2)8-10-15/h2,17H,3,5-12H2,1H3
InChIKeyHWTFAYFFDZEQJO-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.18
Rot. Bonds6

About 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone

1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone (PubChem CID 126833813) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone.

Molecular Properties

Compound Name1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone
PubChem CID126833813
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone
SMILESC#CC1(O)CCN(C(=O)COCCCCC)CC1
InChIInChI=1S/C14H23NO3/c1-3-5-6-11-18-12-13(16)15-9-7-14(17,4-2)8-10-15/h2,17H,3,5-12H2,1H3
InChIKeyHWTFAYFFDZEQJO-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 56872565
1-[4-(methylamino)piperidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 119560030
1-[4-(1-aminoethyl)piperidin-1-yl]-2-pentoxyethanone
CID 119517006
1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone
CID 126833755
1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone
CID 126842122
1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one
CID 130684712
3-methyl-1-(2-pentoxyacetyl)azetidine-3-carboxamide
CID 126820006
1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168313
4-methyl-1-(2-propoxyacetyl)piperidine-4-carboxylic acid
CID 103932837
1-(2-butoxyacetyl)piperidine-4-carbohydrazide
CID 63570869
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
CID 120807504
2-fluoro-2-[1-(2-pentoxyacetyl)piperidin-4-yl]acetamide
CID 127267487

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone?
The IUPAC name of 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone (CID 126833813) is 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone.
What is the SMILES notation for 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone?
The canonical SMILES for 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone is C#CC1(O)CCN(C(=O)COCCCCC)CC1.
What is the InChIKey of 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone?
The InChIKey is HWTFAYFFDZEQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-5-6-11-18-12-13(16)15-9-7-14(17,4-2)8-10-15/h2,17H,3,5-12H2,1H3.
What are the key properties of 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone?
1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone has a molecular weight of 253.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone is sourced from PubChem (CID 126833813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).