2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C25H36N2O — CID 577883

IUPAC2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C25H36N2O/c1-24(2,3)19-25(4,5)21-11-12-23(28)20(17-21)18-26-13-15-27(16-14-26)22-9-7-6-8-10-22/h6-12,17,28H,13-16,18-19H2,1-5H3
InChIKeyHVWYUIWYDVVWMT-UHFFFAOYSA-N
MW380.58 g/mol
LogP5.43
Rot. Bonds5

About 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 577883) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID577883
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C25H36N2O/c1-24(2,3)19-25(4,5)21-11-12-23(28)20(17-21)18-26-13-15-27(16-14-26)22-9-7-6-8-10-22/h6-12,17,28H,13-16,18-19H2,1-5H3
InChIKeyHVWYUIWYDVVWMT-UHFFFAOYSA-N
XLogP5.43
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.43
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 577883) is 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is HVWYUIWYDVVWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-24(2,3)19-25(4,5)21-11-12-23(28)20(17-21)18-26-13-15-27(16-14-26)22-9-7-6-8-10-22/h6-12,17,28H,13-16,18-19H2,1-5H3.
What are the key properties of 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 380.58 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 577883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).