(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

C16H21NO2 — CID 43422371

IUPAC(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCC(CO)C2)cc1
InChIInChI=1S/C16H21NO2/c1-13-4-6-14(7-5-13)8-9-16(19)17-10-2-3-15(11-17)12-18/h4-9,15,18H,2-3,10-12H2,1H3/b9-8+
InChIKeyQJHIKXFHELCABL-CMDGGOBGSA-N
MW259.35 g/mol
LogP2.24
Rot. Bonds3

About (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 43422371) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID43422371
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCC(CO)C2)cc1
InChIInChI=1S/C16H21NO2/c1-13-4-6-14(7-5-13)8-9-16(19)17-10-2-3-15(11-17)12-18/h4-9,15,18H,2-3,10-12H2,1H3/b9-8+
InChIKeyQJHIKXFHELCABL-CMDGGOBGSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 110886824
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110005888
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 43422077
1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea
CID 86888037
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 43422371) is (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCCC(CO)C2)cc1.
What is the InChIKey of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is QJHIKXFHELCABL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13-4-6-14(7-5-13)8-9-16(19)17-10-2-3-15(11-17)12-18/h4-9,15,18H,2-3,10-12H2,1H3/b9-8+.
What are the key properties of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 43422371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).