[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate

C19H28NO3+ — CID 5124164

IUPAC[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate
SMILESC=CCc1ccccc1OCC(C[NH+]1CCCCC1)OC(C)=O
InChIInChI=1S/C19H27NO3/c1-3-9-17-10-5-6-11-19(17)22-15-18(23-16(2)21)14-20-12-7-4-8-13-20/h3,5-6,10-11,18H,1,4,7-9,12-15H2,2H3/p+1
InChIKeyHNMXRGSFHXPKGG-UHFFFAOYSA-O
MW318.44 g/mol
LogP1.79
Rot. Bonds8

About [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate

[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate (PubChem CID 5124164) has the molecular formula C19H28NO3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate
PubChem CID5124164
Molecular FormulaC19H28NO3+
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate
SMILESC=CCc1ccccc1OCC(C[NH+]1CCCCC1)OC(C)=O
InChIInChI=1S/C19H27NO3/c1-3-9-17-10-5-6-11-19(17)22-15-18(23-16(2)21)14-20-12-7-4-8-13-20/h3,5-6,10-11,18H,1,4,7-9,12-15H2,2H3/p+1
InChIKeyHNMXRGSFHXPKGG-UHFFFAOYSA-O
XLogP1.79
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
[2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate
CID 91753025
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058832
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
CID 81092362
1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841
[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate
CID 10425337
5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid
CID 15615402

Frequently Asked Questions

What is the IUPAC name of [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate?
The IUPAC name of [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate (CID 5124164) is [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate.
What is the SMILES notation for [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate?
The canonical SMILES for [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate is C=CCc1ccccc1OCC(C[NH+]1CCCCC1)OC(C)=O.
What is the InChIKey of [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate?
The InChIKey is HNMXRGSFHXPKGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27NO3/c1-3-9-17-10-5-6-11-19(17)22-15-18(23-16(2)21)14-20-12-7-4-8-13-20/h3,5-6,10-11,18H,1,4,7-9,12-15H2,2H3/p+1.
What are the key properties of [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate?
[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate has a molecular weight of 318.44 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate is sourced from PubChem (CID 5124164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).