3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol

C29H35NO — CID 10573793

IUPAC3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol
SMILESCC(C)(C)c1ccc(C(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H35NO/c1-29(2,3)26-14-12-23(13-15-26)28(25-10-7-11-27(31)20-25)24-16-18-30(19-17-24)21-22-8-5-4-6-9-22/h4-15,20,24,28,31H,16-19,21H2,1-3H3
InChIKeyZDRADNOKATWGBW-UHFFFAOYSA-N
MW413.61 g/mol
LogP6.73
Rot. Bonds5

About 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol

3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol (PubChem CID 10573793) has the molecular formula C29H35NO and a molecular weight of 413.61 g/mol. Its IUPAC name is 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol.

Molecular Properties

Compound Name3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol
PubChem CID10573793
Molecular FormulaC29H35NO
Molecular Weight413.61 g/mol
Exact Mass413.27
IUPAC Name3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol
SMILESCC(C)(C)c1ccc(C(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H35NO/c1-29(2,3)26-14-12-23(13-15-26)28(25-10-7-11-27(31)20-25)24-16-18-30(19-17-24)21-22-8-5-4-6-9-22/h4-15,20,24,28,31H,16-19,21H2,1-3H3
InChIKeyZDRADNOKATWGBW-UHFFFAOYSA-N
XLogP6.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol?
The IUPAC name of 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol (CID 10573793) is 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol.
What is the SMILES notation for 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol?
The canonical SMILES for 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol is CC(C)(C)c1ccc(C(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol?
The InChIKey is ZDRADNOKATWGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO/c1-29(2,3)26-14-12-23(13-15-26)28(25-10-7-11-27(31)20-25)24-16-18-30(19-17-24)21-22-8-5-4-6-9-22/h4-15,20,24,28,31H,16-19,21H2,1-3H3.
What are the key properties of 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol?
3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol has a molecular weight of 413.61 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpiperidin-4-yl)-(4-tert-butylphenyl)methyl]phenol is sourced from PubChem (CID 10573793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).