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

C18H28N2O2 — CID 99131307

IUPAC(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)N1CCN(CC)CC1
InChIInChI=1S/C18H28N2O2/c1-5-16(22-17-9-7-8-14(3)15(17)4)18(21)20-12-10-19(6-2)11-13-20/h7-9,16H,5-6,10-13H2,1-4H3/t16-/m0/s1
InChIKeyMMFCFMAMZBHTQD-INIZCTEOSA-N
MW304.43 g/mol
LogP2.62
Rot. Bonds5

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

(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one (PubChem CID 99131307) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
PubChem CID99131307
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)N1CCN(CC)CC1
InChIInChI=1S/C18H28N2O2/c1-5-16(22-17-9-7-8-14(3)15(17)4)18(21)20-12-10-19(6-2)11-13-20/h7-9,16H,5-6,10-13H2,1-4H3/t16-/m0/s1
InChIKeyMMFCFMAMZBHTQD-INIZCTEOSA-N
XLogP2.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 94019570
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)butan-1-one
CID 9173128
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 43885146
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one (CID 99131307) is (2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one is CC[C@H](Oc1cccc(C)c1C)C(=O)N1CCN(CC)CC1.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one?
The InChIKey is MMFCFMAMZBHTQD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-16(22-17-9-7-8-14(3)15(17)4)18(21)20-12-10-19(6-2)11-13-20/h7-9,16H,5-6,10-13H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one?
(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 99131307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).