2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol

C28H42N2O — CID 4066737

IUPAC2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol
SMILESCN(C)c1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCCCC2)cc1
InChIInChI=1S/C28H42N2O/c1-27(2,3)23-18-21(19-24(26(23)31)28(4,5)6)25(30-16-10-9-11-17-30)20-12-14-22(15-13-20)29(7)8/h12-15,18-19,25,31H,9-11,16-17H2,1-8H3
InChIKeyXTHNVMVNFLNHPO-UHFFFAOYSA-N
MW422.66 g/mol
LogP6.63
Rot. Bonds4

About 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol

2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol (PubChem CID 4066737) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol
PubChem CID4066737
Molecular FormulaC28H42N2O
Molecular Weight422.66 g/mol
Exact Mass422.33
IUPAC Name2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol
SMILESCN(C)c1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCCCC2)cc1
InChIInChI=1S/C28H42N2O/c1-27(2,3)23-18-21(19-24(26(23)31)28(4,5)6)25(30-16-10-9-11-17-30)20-12-14-22(15-13-20)29(7)8/h12-15,18-19,25,31H,9-11,16-17H2,1-8H3
InChIKeyXTHNVMVNFLNHPO-UHFFFAOYSA-N
XLogP6.63
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[Bis[4-(dimethylamino)phenyl]methyl]phenol
CID 221110
(R)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754478
(R)-7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 44588498
US10934303, Example 20
CID 137348774
7-((2-(4-Phenyl-piperazin-1-yl)-ethyl)-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-2-ol
CID 10178704
(+)-7-[(4-(4-Phenylpiperazin-1-yl)butyl)(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22261332
(S)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754542
3-[(2S)-2-methyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 49850462
2-{[4-(Diethylamino)piperidin-1-Yl]methyl}-6-Iodo-4-[3-(Phenylamino)prop-1-Yn-1-Yl]phenol
CID 56844250
6-((2-(4-Phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24742011
(-)-6-((2-(4-(Biphenyl-4-yl)piperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 52941006
4-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}amino)methyl]phenol
CID 15953841

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol (CID 4066737) is 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol is CN(C)c1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCCCC2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol?
The InChIKey is XTHNVMVNFLNHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O/c1-27(2,3)23-18-21(19-24(26(23)31)28(4,5)6)25(30-16-10-9-11-17-30)20-12-14-22(15-13-20)29(7)8/h12-15,18-19,25,31H,9-11,16-17H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol?
2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol has a molecular weight of 422.66 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]phenol is sourced from PubChem (CID 4066737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).