(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol

C22H37NO3 — CID 68992484

IUPAC(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol
SMILESCOCCCC[C@](O)(c1ccccc1OCC(C)(C)C)[C@H]1CCCNC1
InChIInChI=1S/C22H37NO3/c1-21(2,3)17-26-20-12-6-5-11-19(20)22(24,13-7-8-15-25-4)18-10-9-14-23-16-18/h5-6,11-12,18,23-24H,7-10,13-17H2,1-4H3/t18-,22+/m0/s1
InChIKeyOXYAYRSESLTCLK-PGRDOPGGSA-N
MW363.54 g/mol
LogP4.12
Rot. Bonds9

About (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol

(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol (PubChem CID 68992484) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol.

Molecular Properties

Compound Name(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol
PubChem CID68992484
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol
SMILESCOCCCC[C@](O)(c1ccccc1OCC(C)(C)C)[C@H]1CCCNC1
InChIInChI=1S/C22H37NO3/c1-21(2,3)17-26-20-12-6-5-11-19(20)22(24,13-7-8-15-25-4)18-10-9-14-23-16-18/h5-6,11-12,18,23-24H,7-10,13-17H2,1-4H3/t18-,22+/m0/s1
InChIKeyOXYAYRSESLTCLK-PGRDOPGGSA-N
XLogP4.12
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol with MolForge

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Related Compounds

1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 68849093
1-[2-(2-cyclopropylethoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67194013
(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191338
(1S)-1-(2-fluoro-3-methylphenyl)-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67193967
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67190101
(1S)-1-[2-(2-chlorophenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 141142747
(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191148
(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-[2-[3-(trifluoromethyl)phenyl]phenyl]pentan-1-ol
CID 71163984
(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 59382913
(1S)-1-[2-(5-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 162119825
(1S)-5-methoxy-1-piperidin-3-yl-1-(2-trimethylsilyl-1-benzothiophen-4-yl)pentan-1-ol
CID 67189286
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol;(1S)-5-methoxy-1-[5-methyl-2-(4-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 162263119

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol?
The IUPAC name of (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol (CID 68992484) is (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol.
What is the SMILES notation for (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol?
The canonical SMILES for (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol is COCCCC[C@](O)(c1ccccc1OCC(C)(C)C)[C@H]1CCCNC1.
What is the InChIKey of (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol?
The InChIKey is OXYAYRSESLTCLK-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H37NO3/c1-21(2,3)17-26-20-12-6-5-11-19(20)22(24,13-7-8-15-25-4)18-10-9-14-23-16-18/h5-6,11-12,18,23-24H,7-10,13-17H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol?
(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol has a molecular weight of 363.54 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol is sourced from PubChem (CID 68992484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).