9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol

C22H36N2O3S — CID 176500098

IUPAC9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol
SMILESCSCCCN1CC(O)CC2(CCN(Cc3ccc(OCCO)cc3)CC2)C1
InChIInChI=1S/C22H36N2O3S/c1-28-14-2-9-24-17-20(26)15-22(18-24)7-10-23(11-8-22)16-19-3-5-21(6-4-19)27-13-12-25/h3-6,20,25-26H,2,7-18H2,1H3
InChIKeyJBTKXZLLXSFCHQ-UHFFFAOYSA-N
MW408.61 g/mol
LogP2.46
Rot. Bonds9

About 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol

9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol (PubChem CID 176500098) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol
PubChem CID176500098
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC Name9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol
SMILESCSCCCN1CC(O)CC2(CCN(Cc3ccc(OCCO)cc3)CC2)C1
InChIInChI=1S/C22H36N2O3S/c1-28-14-2-9-24-17-20(26)15-22(18-24)7-10-23(11-8-22)16-19-3-5-21(6-4-19)27-13-12-25/h3-6,20,25-26H,2,7-18H2,1H3
InChIKeyJBTKXZLLXSFCHQ-UHFFFAOYSA-N
XLogP2.46
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1'-[[4-(2-hydroxyethoxy)phenyl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
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(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride
CID 90664291
2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 110888313
4-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138385563
1-(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-(4-methylphenoxy)ethanone
CID 171907543
N,4-dimethyl-1-[(4-propoxyphenyl)methyl]piperidin-4-amine
CID 115304080
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 45173043
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
2-(3-hydroxypropyl)-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751868
(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
CID 166834208

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol?
The IUPAC name of 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol (CID 176500098) is 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol.
What is the SMILES notation for 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol?
The canonical SMILES for 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol is CSCCCN1CC(O)CC2(CCN(Cc3ccc(OCCO)cc3)CC2)C1.
What is the InChIKey of 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol?
The InChIKey is JBTKXZLLXSFCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3S/c1-28-14-2-9-24-17-20(26)15-22(18-24)7-10-23(11-8-22)16-19-3-5-21(6-4-19)27-13-12-25/h3-6,20,25-26H,2,7-18H2,1H3.
What are the key properties of 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol?
9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol has a molecular weight of 408.61 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-(3-methylsulfanylpropyl)-2,9-diazaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 176500098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).