1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

C22H36N2O2 — CID 70770688

IUPAC1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
SMILESCC(C)(O)CCc1ccc(CN2CCCC(O)(CN3CCCC3)C2)cc1
InChIInChI=1S/C22H36N2O2/c1-21(2,25)12-10-19-6-8-20(9-7-19)16-24-15-5-11-22(26,18-24)17-23-13-3-4-14-23/h6-9,25-26H,3-5,10-18H2,1-2H3
InChIKeyIDWLJAQGBHUDQR-UHFFFAOYSA-N
MW360.54 g/mol
LogP2.81
Rot. Bonds7

About 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol (PubChem CID 70770688) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
PubChem CID70770688
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
SMILESCC(C)(O)CCc1ccc(CN2CCCC(O)(CN3CCCC3)C2)cc1
InChIInChI=1S/C22H36N2O2/c1-21(2,25)12-10-19-6-8-20(9-7-19)16-24-15-5-11-22(26,18-24)17-23-13-3-4-14-23/h6-9,25-26H,3-5,10-18H2,1-2H3
InChIKeyIDWLJAQGBHUDQR-UHFFFAOYSA-N
XLogP2.81
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95897113
9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 70783768
(5R)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95868973
4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70773562
1-(1-benzofuran-5-ylmethyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70707879
1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70713874
1-[(1-ethylindol-6-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
CID 70762800
(3R)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidin-3-ol
CID 70761607
4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70781090
2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 70744337
2-[4-(piperidin-1-ylmethyl)phenyl]propan-2-ol
CID 82166020
4-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70755812

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
The IUPAC name of 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol (CID 70770688) is 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol.
What is the SMILES notation for 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
The canonical SMILES for 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol is CC(C)(O)CCc1ccc(CN2CCCC(O)(CN3CCCC3)C2)cc1.
What is the InChIKey of 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
The InChIKey is IDWLJAQGBHUDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-21(2,25)12-10-19-6-8-20(9-7-19)16-24-15-5-11-22(26,18-24)17-23-13-3-4-14-23/h6-9,25-26H,3-5,10-18H2,1-2H3.
What are the key properties of 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol has a molecular weight of 360.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 70770688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).