1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one

C16H21NO3 — CID 167886409

IUPAC1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cc2cc(OC)ccc2O)CC1
InChIInChI=1S/C16H21NO3/c1-3-16(19)17-8-6-12(7-9-17)10-13-11-14(20-2)4-5-15(13)18/h3-5,11-12,18H,1,6-10H2,2H3
InChIKeyUNPSJTDMTXBUFK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.37
Rot. Bonds4

About 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167886409) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID167886409
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cc2cc(OC)ccc2O)CC1
InChIInChI=1S/C16H21NO3/c1-3-16(19)17-8-6-12(7-9-17)10-13-11-14(20-2)4-5-15(13)18/h3-5,11-12,18H,1,6-10H2,2H3
InChIKeyUNPSJTDMTXBUFK-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 22400322
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]-2-methylbutan-1-one
CID 15839520
2-(2-hydroxyphenyl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70729934
N-[[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 103917998
1,4-dimethoxybenzene;1-piperazin-1-ylprop-2-en-1-one
CID 174975795
4-methoxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981208
(E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one
CID 166921207
2-[(3-ethylpyrrolidin-1-yl)methyl]-4-methoxyphenol
CID 113351697
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 115869602
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one
CID 46086884
[3-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 62063385
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one (CID 167886409) is 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cc2cc(OC)ccc2O)CC1.
What is the InChIKey of 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UNPSJTDMTXBUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-16(19)17-8-6-12(7-9-17)10-13-11-14(20-2)4-5-15(13)18/h3-5,11-12,18H,1,6-10H2,2H3.
What are the key properties of 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167886409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).