1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol

C20H31NO3 — CID 111476827

IUPAC1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol
SMILESCc1cc(C)cc(C(O)CN2CCC(OC3CCOCC3)CC2)c1
InChIInChI=1S/C20H31NO3/c1-15-11-16(2)13-17(12-15)20(22)14-21-7-3-18(4-8-21)24-19-5-9-23-10-6-19/h11-13,18-20,22H,3-10,14H2,1-2H3
InChIKeyXRYKPFBWVGVRSD-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.00
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol

1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol (PubChem CID 111476827) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol
PubChem CID111476827
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol
SMILESCc1cc(C)cc(C(O)CN2CCC(OC3CCOCC3)CC2)c1
InChIInChI=1S/C20H31NO3/c1-15-11-16(2)13-17(12-15)20(22)14-21-7-3-18(4-8-21)24-19-5-9-23-10-6-19/h11-13,18-20,22H,3-10,14H2,1-2H3
InChIKeyXRYKPFBWVGVRSD-UHFFFAOYSA-N
XLogP3.00
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 79037989
2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol
CID 79040152
1-(3,5-dimethylphenyl)-2-(4,4-dimethylpiperidin-1-yl)ethanol
CID 79037737
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol
CID 111487620
5-(1-hydroxy-2-morpholin-4-ylethyl)benzene-1,3-diol
CID 12556410
2-(4-tert-butylpiperazin-1-yl)-1-(3,5-dimethylphenyl)ethanol
CID 79037151
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(3,5-dimethylphenyl)ethanol
CID 103936749
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069
1-(2-methoxy-4,5-dimethylphenyl)-2-morpholin-4-ylethanol
CID 82122625
1-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanol
CID 111476430
1-(4-methylphenyl)-2-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]ethanol
CID 111916541
(1S)-1-[4-(2,6-dimethoxy-4-methylphenyl)phenyl]-2-morpholin-4-ylethanol
CID 126432061

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol (CID 111476827) is 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol is Cc1cc(C)cc(C(O)CN2CCC(OC3CCOCC3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol?
The InChIKey is XRYKPFBWVGVRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-15-11-16(2)13-17(12-15)20(22)14-21-7-3-18(4-8-21)24-19-5-9-23-10-6-19/h11-13,18-20,22H,3-10,14H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol?
1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol has a molecular weight of 333.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol is sourced from PubChem (CID 111476827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).