3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol

C17H27NO4 — CID 45237322

IUPAC3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol
SMILESCOc1ccc(CC2(CO)CCN(CC(O)CO)CC2)cc1
InChIInChI=1S/C17H27NO4/c1-22-16-4-2-14(3-5-16)10-17(13-20)6-8-18(9-7-17)11-15(21)12-19/h2-5,15,19-21H,6-13H2,1H3
InChIKeyZLFRBEYYXDXOAT-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.67
Rot. Bonds7

About 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol

3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol (PubChem CID 45237322) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol
PubChem CID45237322
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol
SMILESCOc1ccc(CC2(CO)CCN(CC(O)CO)CC2)cc1
InChIInChI=1S/C17H27NO4/c1-22-16-4-2-14(3-5-16)10-17(13-20)6-8-18(9-7-17)11-15(21)12-19/h2-5,15,19-21H,6-13H2,1H3
InChIKeyZLFRBEYYXDXOAT-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-methoxyphenyl)methyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]methanol
CID 26329256
[1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
CID 42341709
[1-[(4-methoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 42558104
1-[(2R)-2,3-dihydroxypropyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
CID 96576694
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)piperidin-4-ol
CID 51501364
2-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]acetamide
CID 174464839
1,3-bis[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]propan-2-ol
CID 167749267
(2R)-1-chloro-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2106519

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol (CID 45237322) is 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol is COc1ccc(CC2(CO)CCN(CC(O)CO)CC2)cc1.
What is the InChIKey of 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol?
The InChIKey is ZLFRBEYYXDXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-22-16-4-2-14(3-5-16)10-17(13-20)6-8-18(9-7-17)11-15(21)12-19/h2-5,15,19-21H,6-13H2,1H3.
What are the key properties of 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol?
3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 309.41 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 45237322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).