4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol

C21H28N2O — CID 3245253

IUPAC4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
SMILESCC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H28N2O/c1-21(2,3)18-9-10-20(24)17(15-18)16-22-11-13-23(14-12-22)19-7-5-4-6-8-19/h4-10,15,24H,11-14,16H2,1-3H3
InChIKeyGZMVOOVKFHYGEQ-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.01
Rot. Bonds3

About 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol

4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol (PubChem CID 3245253) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
PubChem CID3245253
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
SMILESCC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H28N2O/c1-21(2,3)18-9-10-20(24)17(15-18)16-22-11-13-23(14-12-22)19-7-5-4-6-8-19/h4-10,15,24H,11-14,16H2,1-3H3
InChIKeyGZMVOOVKFHYGEQ-UHFFFAOYSA-N
XLogP4.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[Bis[4-(dimethylamino)phenyl]methyl]phenol
CID 221110
3-(4-Benzyl-piperazin-1-yl)-phenol
CID 10015867
2-[1-(4-Phenyl-piperazin-1-ylimino)-ethyl]-phenol
CID 135492287
US10934303, Example 20
CID 137348774
3-[(2S)-2-methyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 49850462
(1,1'-Biphenyl)-4-ol, 3-(1-piperidinylmethyl)-
CID 48128
1,1,7,7-Tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-8-ol
CID 873610
3-{4-[2-Hydroxy-5-(1,1,3,3-tetramethyl-butyl)-benzyl]-piperazin-1-yl}-propionitrile
CID 3101523
2-{[4-(Diethylamino)piperidin-1-Yl]methyl}-6-Iodo-4-[3-(Phenylamino)prop-1-Yn-1-Yl]phenol
CID 56844250
4-(4-Benzylpiperazin-1-yl)phenol
CID 8690650
3-[(7R,8R,9aR)-2-[[4-(dimethylamino)phenyl]methyl]-7,8-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094376
3-[(7R,8R,9aR)-7,8-dimethyl-2-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094419

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol (CID 3245253) is 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol is CC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol?
The InChIKey is GZMVOOVKFHYGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-21(2,3)18-9-10-20(24)17(15-18)16-22-11-13-23(14-12-22)19-7-5-4-6-8-19/h4-10,15,24H,11-14,16H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol?
4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol has a molecular weight of 324.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 3245253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).