2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol

C29H45N3O2 — CID 4102594

IUPAC2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESCN(C)c1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C29H45N3O2/c1-28(2,3)24-19-22(20-25(27(24)34)29(4,5)6)26(21-9-11-23(12-10-21)30(7)8)32-15-13-31(14-16-32)17-18-33/h9-12,19-20,26,33-34H,13-18H2,1-8H3
InChIKeyZEFVLIDAULRUJN-UHFFFAOYSA-N
MW467.70 g/mol
LogP4.75
Rot. Bonds6

About 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol

2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (PubChem CID 4102594) has the molecular formula C29H45N3O2 and a molecular weight of 467.70 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
PubChem CID4102594
Molecular FormulaC29H45N3O2
Molecular Weight467.70 g/mol
Exact Mass467.35
IUPAC Name2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESCN(C)c1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C29H45N3O2/c1-28(2,3)24-19-22(20-25(27(24)34)29(4,5)6)26(21-9-11-23(12-10-21)30(7)8)32-15-13-31(14-16-32)17-18-33/h9-12,19-20,26,33-34H,13-18H2,1-8H3
InChIKeyZEFVLIDAULRUJN-UHFFFAOYSA-N
XLogP4.75
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]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

2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol
CID 28720985
2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
CID 28720978
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
2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol
CID 2129967
4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride
CID 156599355
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-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
CID 155563652
2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
CID 19026979
2-[4-[(S)-[4-(4-chlorophenyl)phenyl]-phenylmethyl]piperazin-1-yl]ethanol
CID 10250805

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (CID 4102594) is 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is CN(C)c1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(CCO)CC2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is ZEFVLIDAULRUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O2/c1-28(2,3)24-19-22(20-25(27(24)34)29(4,5)6)26(21-9-11-23(12-10-21)30(7)8)32-15-13-31(14-16-32)17-18-33/h9-12,19-20,26,33-34H,13-18H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 467.70 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 4102594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).