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

C18H27NO2 — CID 94019570

IUPAC(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H27NO2/c1-5-16(18(20)19-11-9-13(2)10-12-19)21-17-8-6-7-14(3)15(17)4/h6-8,13,16H,5,9-12H2,1-4H3/t16-/m0/s1
InChIKeyDSSGVLWRFIMEMN-INIZCTEOSA-N
MW289.42 g/mol
LogP3.72
Rot. Bonds4

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

(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 94019570) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
PubChem CID94019570
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H27NO2/c1-5-16(18(20)19-11-9-13(2)10-12-19)21-17-8-6-7-14(3)15(17)4/h6-8,13,16H,5,9-12H2,1-4H3/t16-/m0/s1
InChIKeyDSSGVLWRFIMEMN-INIZCTEOSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 99131307
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 111781944
(2R)-2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperidin-1-yl)propyl]butanamide
CID 30396485
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119648473
(2R)-1-(4-methylpiperidin-1-yl)-2-naphthalen-2-yloxybutan-1-one
CID 92674448
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 124612140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one (CID 94019570) is (2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one is CC[C@H](Oc1cccc(C)c1C)C(=O)N1CCC(C)CC1.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is DSSGVLWRFIMEMN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-16(18(20)19-11-9-13(2)10-12-19)21-17-8-6-7-14(3)15(17)4/h6-8,13,16H,5,9-12H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one?
(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 94019570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).