3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one

C16H24N2O2 — CID 119578824

IUPAC3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCNC(C)C2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-12-4-5-15(13(2)10-12)20-9-6-16(19)18-8-7-17-14(3)11-18/h4-5,10,14,17H,6-9,11H2,1-3H3
InChIKeyBXWXVPXZEXRWDB-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.89
Rot. Bonds4

About 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one

3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one (PubChem CID 119578824) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
PubChem CID119578824
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCNC(C)C2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-12-4-5-15(13(2)10-12)20-9-6-16(19)18-8-7-17-14(3)11-18/h4-5,10,14,17H,6-9,11H2,1-3H3
InChIKeyBXWXVPXZEXRWDB-UHFFFAOYSA-N
XLogP1.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418099
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
4-[3-(2,4-dimethylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239122
1-(3-methylpiperazin-1-yl)-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119579309
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369
4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62897014
3-(2,4-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124594599
3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39306106
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one (CID 119578824) is 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one is Cc1ccc(OCCC(=O)N2CCNC(C)C2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one?
The InChIKey is BXWXVPXZEXRWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-4-5-15(13(2)10-12)20-9-6-16(19)18-8-7-17-14(3)11-18/h4-5,10,14,17H,6-9,11H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one?
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 119578824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).