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

C17H23NO2 — CID 110005888

IUPAC(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
SMILESC/C(=C/c1ccc(C)cc1)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C17H23NO2/c1-13-5-7-15(8-6-13)10-14(2)17(20)18-9-3-4-16(11-18)12-19/h5-8,10,16,19H,3-4,9,11-12H2,1-2H3/b14-10-
InChIKeyJONOXAHQUIWILS-UVTDQMKNSA-N
MW273.38 g/mol
LogP2.63
Rot. Bonds3

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

(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 110005888) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID110005888
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
SMILESC/C(=C/c1ccc(C)cc1)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C17H23NO2/c1-13-5-7-15(8-6-13)10-14(2)17(20)18-9-3-4-16(11-18)12-19/h5-8,10,16,19H,3-4,9,11-12H2,1-2H3/b14-10-
InChIKeyJONOXAHQUIWILS-UVTDQMKNSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.63
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)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
(Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110008975
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 43403363
1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one
CID 110311452
2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110633226
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143
3-(hydroxymethyl)-N-[1-(4-methylphenyl)propyl]piperidine-1-carboxamide
CID 110882612
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423
N-(2,5-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84528566
3-(hydroxymethyl)-N-[(4-methylphenyl)-phenylmethyl]piperidine-1-carboxamide
CID 110882604
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 43422284

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one (CID 110005888) is (Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one is C/C(=C/c1ccc(C)cc1)C(=O)N1CCCC(CO)C1.
What is the InChIKey of (Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is JONOXAHQUIWILS-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-5-7-15(8-6-13)10-14(2)17(20)18-9-3-4-16(11-18)12-19/h5-8,10,16,19H,3-4,9,11-12H2,1-2H3/b14-10-.
What are the key properties of (Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 110005888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).