(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one

C18H27NO3 — CID 124507229

IUPAC(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one
SMILESCCO[C@@H](C)C(=O)N1CCC(Oc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H27NO3/c1-5-21-15(4)18(20)19-10-8-16(9-11-19)22-17-7-6-13(2)14(3)12-17/h6-7,12,15-16H,5,8-11H2,1-4H3/t15-/m0/s1
InChIKeyUPBZTGMYSLMTKC-HNNXBMFYSA-N
MW305.42 g/mol
LogP3.10
Rot. Bonds5

About (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one

(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one (PubChem CID 124507229) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one
PubChem CID124507229
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one
SMILESCCO[C@@H](C)C(=O)N1CCC(Oc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H27NO3/c1-5-21-15(4)18(20)19-10-8-16(9-11-19)22-17-7-6-13(2)14(3)12-17/h6-7,12,15-16H,5,8-11H2,1-4H3/t15-/m0/s1
InChIKeyUPBZTGMYSLMTKC-HNNXBMFYSA-N
XLogP3.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one?
The IUPAC name of (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one (CID 124507229) is (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one?
The canonical SMILES for (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one is CCO[C@@H](C)C(=O)N1CCC(Oc2ccc(C)c(C)c2)CC1.
What is the InChIKey of (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one?
The InChIKey is UPBZTGMYSLMTKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-21-15(4)18(20)19-10-8-16(9-11-19)22-17-7-6-13(2)14(3)12-17/h6-7,12,15-16H,5,8-11H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one?
(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one has a molecular weight of 305.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one is sourced from PubChem (CID 124507229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).