2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol

C26H36ClNO — CID 2129967

IUPAC2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol
SMILESCC(C)(C)c1cc([C@H](c2ccc(Cl)cc2)N2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H36ClNO/c1-25(2,3)21-16-19(17-22(24(21)29)26(4,5)6)23(28-14-8-7-9-15-28)18-10-12-20(27)13-11-18/h10-13,16-17,23,29H,7-9,14-15H2,1-6H3/t23-/m0/s1
InChIKeyXBYYHVRHEKKRLT-QHCPKHFHSA-N
MW414.03 g/mol
LogP7.22
Rot. Bonds3

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

2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol (PubChem CID 2129967) has the molecular formula C26H36ClNO and a molecular weight of 414.03 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol
PubChem CID2129967
Molecular FormulaC26H36ClNO
Molecular Weight414.03 g/mol
Exact Mass413.25
IUPAC Name2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol
SMILESCC(C)(C)c1cc([C@H](c2ccc(Cl)cc2)N2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H36ClNO/c1-25(2,3)21-16-19(17-22(24(21)29)26(4,5)6)23(28-14-8-7-9-15-28)18-10-12-20(27)13-11-18/h10-13,16-17,23,29H,7-9,14-15H2,1-6H3/t23-/m0/s1
InChIKeyXBYYHVRHEKKRLT-QHCPKHFHSA-N
XLogP7.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.03
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147369
4-[(S)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147371
2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol
CID 22648340
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272277
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272278
2,6-ditert-butyl-4-[(3-hydroxyphenyl)-morpholin-4-ylmethyl]phenol
CID 4114801
2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 4102594
1-[bis(4-chlorophenyl)methyl]-4-methylpiperazine;dihydrochloride
CID 3065514
2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol
CID 28720985
2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 7024582
2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
CID 19026979
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol (CID 2129967) is 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol is CC(C)(C)c1cc([C@H](c2ccc(Cl)cc2)N2CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol?
The InChIKey is XBYYHVRHEKKRLT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36ClNO/c1-25(2,3)21-16-19(17-22(24(21)29)26(4,5)6)23(28-14-8-7-9-15-28)18-10-12-20(27)13-11-18/h10-13,16-17,23,29H,7-9,14-15H2,1-6H3/t23-/m0/s1.
What are the key properties of 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol?
2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol has a molecular weight of 414.03 g/mol, XLogP of 7.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol is sourced from PubChem (CID 2129967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).