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

C17H26N2O2 — CID 17250166

IUPAC2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCCC(Oc1ccc(C)c(C)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-5-16(17(20)19-10-8-18(4)9-11-19)21-15-7-6-13(2)14(3)12-15/h6-7,12,16H,5,8-11H2,1-4H3
InChIKeyWWMZFIQVANQHEI-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.23
Rot. Bonds4

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

2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 17250166) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID17250166
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCCC(Oc1ccc(C)c(C)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-5-16(17(20)19-10-8-18(4)9-11-19)21-15-7-6-13(2)14(3)12-15/h6-7,12,16H,5,8-11H2,1-4H3
InChIKeyWWMZFIQVANQHEI-UHFFFAOYSA-N
XLogP2.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007
(2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 30385872
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131284
(2S)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131283
ethyl 4-[2-(4-fluorophenoxy)butanoyl]piperazine-1-carboxylate
CID 43875370
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 132662906
(2S)-1-(4-methylpiperazin-1-yl)-2-naphthalen-1-yloxybutan-1-one
CID 92684366
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
ethyl 4-[(2R)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carboxylate
CID 92684270
2-(3,4-dimethylphenoxy)-N-ethylbutanamide
CID 43916377

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one (CID 17250166) is 2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one is CCC(Oc1ccc(C)c(C)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is WWMZFIQVANQHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-16(17(20)19-10-8-18(4)9-11-19)21-15-7-6-13(2)14(3)12-15/h6-7,12,16H,5,8-11H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 17250166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).