3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one

C16H24N2O2 — CID 119579126

IUPAC3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
SMILESCOc1ccc(C(C)CC(=O)N2CCNC(C)C2)cc1
InChIInChI=1S/C16H24N2O2/c1-12(14-4-6-15(20-3)7-5-14)10-16(19)18-9-8-17-13(2)11-18/h4-7,12-13,17H,8-11H2,1-3H3
InChIKeyXGKGFRJDRHSLID-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.01
Rot. Bonds4

About 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one

3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one (PubChem CID 119579126) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
PubChem CID119579126
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
SMILESCOc1ccc(C(C)CC(=O)N2CCNC(C)C2)cc1
InChIInChI=1S/C16H24N2O2/c1-12(14-4-6-15(20-3)7-5-14)10-16(19)18-9-8-17-13(2)11-18/h4-7,12-13,17H,8-11H2,1-3H3
InChIKeyXGKGFRJDRHSLID-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylpiperazin-1-yl)-3-pyridin-4-ylbutan-1-one
CID 122147864
(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 97033127
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 71922615
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenyl)butan-1-one
CID 119380064
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110308401
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124591145
3,3-bis(4-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 164754110
1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119576666
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one (CID 119579126) is 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one is COc1ccc(C(C)CC(=O)N2CCNC(C)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one?
The InChIKey is XGKGFRJDRHSLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(14-4-6-15(20-3)7-5-14)10-16(19)18-9-8-17-13(2)11-18/h4-7,12-13,17H,8-11H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one?
3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 119579126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).