5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol

C20H33NO2 — CID 57199457

IUPAC5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol
SMILESCCCCCC(C)C(C)c1cc(O)c(N2CCCCC2)c(O)c1
InChIInChI=1S/C20H33NO2/c1-4-5-7-10-15(2)16(3)17-13-18(22)20(19(23)14-17)21-11-8-6-9-12-21/h13-16,22-23H,4-12H2,1-3H3
InChIKeyGTKURWRUKHPVQK-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.41
Rot. Bonds7

About 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol

5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol (PubChem CID 57199457) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol.

Molecular Properties

Compound Name5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol
PubChem CID57199457
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol
SMILESCCCCCC(C)C(C)c1cc(O)c(N2CCCCC2)c(O)c1
InChIInChI=1S/C20H33NO2/c1-4-5-7-10-15(2)16(3)17-13-18(22)20(19(23)14-17)21-11-8-6-9-12-21/h13-16,22-23H,4-12H2,1-3H3
InChIKeyGTKURWRUKHPVQK-UHFFFAOYSA-N
XLogP5.41
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol
CID 44537255
N-[[2,6-dihydroxy-4-(3-methyloctan-2-yl)phenyl]-phenylmethyl]acetamide
CID 54156421
5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one
CID 13308909
4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one
CID 12800743
9-ethyl-6,6-dimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 154377540
[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate
CID 21433921
[(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate
CID 76957071
4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid
CID 21124209
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
2-piperidin-1-ylheptanoic acid
CID 43803843
2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-phenylacetamide
CID 21321142
N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 57244821

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol?
The IUPAC name of 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol (CID 57199457) is 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol.
What is the SMILES notation for 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol?
The canonical SMILES for 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol is CCCCCC(C)C(C)c1cc(O)c(N2CCCCC2)c(O)c1.
What is the InChIKey of 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol?
The InChIKey is GTKURWRUKHPVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-4-5-7-10-15(2)16(3)17-13-18(22)20(19(23)14-17)21-11-8-6-9-12-21/h13-16,22-23H,4-12H2,1-3H3.
What are the key properties of 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol?
5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol has a molecular weight of 319.49 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol is sourced from PubChem (CID 57199457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).