2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one

C18H26N2O2 — CID 6470912

IUPAC2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)C(C)Oc2ccc(C)cc2C)CC1
InChIInChI=1S/C18H26N2O2/c1-5-8-19-9-11-20(12-10-19)18(21)16(4)22-17-7-6-14(2)13-15(17)3/h5-7,13,16H,1,8-12H2,2-4H3
InChIKeyZPFREQGGWCFSQD-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.40
Rot. Bonds5

About 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one

2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (PubChem CID 6470912) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
PubChem CID6470912
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)C(C)Oc2ccc(C)cc2C)CC1
InChIInChI=1S/C18H26N2O2/c1-5-8-19-9-11-20(12-10-19)18(21)16(4)22-17-7-6-14(2)13-15(17)3/h5-7,13,16H,1,8-12H2,2-4H3
InChIKeyZPFREQGGWCFSQD-UHFFFAOYSA-N
XLogP2.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-propan-2-ylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 42562907
2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 120990416
3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125151357
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 43876213
(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125154249
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
CID 7694660
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
[(2S)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 30171803
2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile
CID 95981302
[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749817
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
2-[2-(aminomethyl)-4-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 63322604

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (CID 6470912) is 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one is C=CCN1CCN(C(=O)C(C)Oc2ccc(C)cc2C)CC1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The InChIKey is ZPFREQGGWCFSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-8-19-9-11-20(12-10-19)18(21)16(4)22-17-7-6-14(2)13-15(17)3/h5-7,13,16H,1,8-12H2,2-4H3.
What are the key properties of 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 6470912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).