4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride

C23H30ClNO2 — CID 3053252

IUPAC4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3Oc3ccccc32)CC1.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-22(2,3)23(25)12-14-24(15-13-23)16-19-17-8-4-6-10-20(17)26-21-11-7-5-9-18(19)21;/h4-11,19,25H,12-16H2,1-3H3;1H
InChIKeyIQDKUIIZERGZJB-UHFFFAOYSA-N
MW387.95 g/mol
LogP5.22
Rot. Bonds2

About 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride

4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride (PubChem CID 3053252) has the molecular formula C23H30ClNO2 and a molecular weight of 387.95 g/mol. Its IUPAC name is 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride
PubChem CID3053252
Molecular FormulaC23H30ClNO2
Molecular Weight387.95 g/mol
Exact Mass387.20
IUPAC Name4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3Oc3ccccc32)CC1.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-22(2,3)23(25)12-14-24(15-13-23)16-19-17-8-4-6-10-20(17)26-21-11-7-5-9-18(19)21;/h4-11,19,25H,12-16H2,1-3H3;1H
InChIKeyIQDKUIIZERGZJB-UHFFFAOYSA-N
XLogP5.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride?
The IUPAC name of 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride (CID 3053252) is 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride?
The canonical SMILES for 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride is CC(C)(C)C1(O)CCN(CC2c3ccccc3Oc3ccccc32)CC1.Cl.
What is the InChIKey of 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride?
The InChIKey is IQDKUIIZERGZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2.ClH/c1-22(2,3)23(25)12-14-24(15-13-23)16-19-17-8-4-6-10-20(17)26-21-11-7-5-9-18(19)21;/h4-11,19,25H,12-16H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride?
4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride has a molecular weight of 387.95 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(9H-xanthen-9-ylmethyl)piperidin-4-ol;hydrochloride is sourced from PubChem (CID 3053252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).