1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol

C17H27NO4 — CID 137339902

IUPAC1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
SMILESCCOc1ccc(CN2CCC(C(O)CO)CC2)cc1CO
InChIInChI=1S/C17H27NO4/c1-2-22-17-4-3-13(9-15(17)11-19)10-18-7-5-14(6-8-18)16(21)12-20/h3-4,9,14,16,19-21H,2,5-8,10-12H2,1H3
InChIKeyDOJFWCRVAHUCGA-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.14
Rot. Bonds7

About 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol

1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol (PubChem CID 137339902) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
PubChem CID137339902
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
SMILESCCOc1ccc(CN2CCC(C(O)CO)CC2)cc1CO
InChIInChI=1S/C17H27NO4/c1-2-22-17-4-3-13(9-15(17)11-19)10-18-7-5-14(6-8-18)16(21)12-20/h3-4,9,14,16,19-21H,2,5-8,10-12H2,1H3
InChIKeyDOJFWCRVAHUCGA-UHFFFAOYSA-N
XLogP1.14
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137338112
(2R,4R)-9-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154568106
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
[2-ethoxy-5-[[2-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]methanol
CID 77082765
[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42210689
[2-ethoxy-5-[[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methyl]phenyl]methanol
CID 45233381
(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 45251096
[2-ethoxy-5-[[4-[5-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]phenyl]methanol
CID 95834271
[2-ethoxy-5-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]phenyl]methanol
CID 125014646
[2-ethoxy-5-[[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 124981234
1-[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-4-yl]ethanol
CID 106835613
1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 138381001

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol (CID 137339902) is 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol is CCOc1ccc(CN2CCC(C(O)CO)CC2)cc1CO.
What is the InChIKey of 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol?
The InChIKey is DOJFWCRVAHUCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-2-22-17-4-3-13(9-15(17)11-19)10-18-7-5-14(6-8-18)16(21)12-20/h3-4,9,14,16,19-21H,2,5-8,10-12H2,1H3.
What are the key properties of 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol?
1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol has a molecular weight of 309.41 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 137339902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).