[3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone

C22H27NO3 — CID 1012341

IUPAC[3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
SMILESCCOc1ccc(OCc2cccc(C(=O)N3CCCC[C@H]3C)c2)cc1
InChIInChI=1S/C22H27NO3/c1-3-25-20-10-12-21(13-11-20)26-16-18-8-6-9-19(15-18)22(24)23-14-5-4-7-17(23)2/h6,8-13,15,17H,3-5,7,14,16H2,1-2H3/t17-/m1/s1
InChIKeyGSJACNFINXKPIU-QGZVFWFLSA-N
MW353.46 g/mol
LogP4.68
Rot. Bonds6

About [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone

[3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone (PubChem CID 1012341) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
PubChem CID1012341
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
SMILESCCOc1ccc(OCc2cccc(C(=O)N3CCCC[C@H]3C)c2)cc1
InChIInChI=1S/C22H27NO3/c1-3-25-20-10-12-21(13-11-20)26-16-18-8-6-9-19(15-18)22(24)23-14-5-4-7-17(23)2/h6,8-13,15,17H,3-5,7,14,16H2,1-2H3/t17-/m1/s1
InChIKeyGSJACNFINXKPIU-QGZVFWFLSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-methoxyphenoxy)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 122195788
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
(3-amino-4-phenylmethoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 171933133
1-[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119355401
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
2-methyl-N-(4-phenylmethoxyphenyl)piperidine-1-carboxamide
CID 3853600
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 95155111
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325261
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
CID 19294869
3-[(4-ethoxyphenoxy)methyl]benzohydrazide
CID 840785

Frequently Asked Questions

What is the IUPAC name of [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone (CID 1012341) is [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone is CCOc1ccc(OCc2cccc(C(=O)N3CCCC[C@H]3C)c2)cc1.
What is the InChIKey of [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The InChIKey is GSJACNFINXKPIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-25-20-10-12-21(13-11-20)26-16-18-8-6-9-19(15-18)22(24)23-14-5-4-7-17(23)2/h6,8-13,15,17H,3-5,7,14,16H2,1-2H3/t17-/m1/s1.
What are the key properties of [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone?
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone has a molecular weight of 353.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 1012341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).