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

C17H22N2O3 — CID 110008975

IUPAC(Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
SMILESC/C(=C/c1ccc(C)cc1)C(=O)N1CCN(C(=O)CO)CC1
InChIInChI=1S/C17H22N2O3/c1-13-3-5-15(6-4-13)11-14(2)17(22)19-9-7-18(8-10-19)16(21)12-20/h3-6,11,20H,7-10,12H2,1-2H3/b14-11-
InChIKeyJHLDTUNFVYXSGL-KAMYIIQDSA-N
MW302.37 g/mol
LogP1.06
Rot. Bonds3

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

(Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 110008975) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID110008975
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
SMILESC/C(=C/c1ccc(C)cc1)C(=O)N1CCN(C(=O)CO)CC1
InChIInChI=1S/C17H22N2O3/c1-13-3-5-15(6-4-13)11-14(2)17(22)19-9-7-18(8-10-19)16(21)12-20/h3-6,11,20H,7-10,12H2,1-2H3/b14-11-
InChIKeyJHLDTUNFVYXSGL-KAMYIIQDSA-N
XLogP1.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.06
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

ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110005888
(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 667699
(E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 138051042
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
(Z)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889084
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889083
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one (CID 110008975) is (Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one is C/C(=C/c1ccc(C)cc1)C(=O)N1CCN(C(=O)CO)CC1.
What is the InChIKey of (Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is JHLDTUNFVYXSGL-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-13-3-5-15(6-4-13)11-14(2)17(22)19-9-7-18(8-10-19)16(21)12-20/h3-6,11,20H,7-10,12H2,1-2H3/b14-11-.
What are the key properties of (Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
(Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 302.37 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 110008975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).