4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C29H36N2O3 — CID 90644146

IUPAC4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CNCCc2ccc(N3CCC(Cc4ccccc4)CC3)cc2)ccc1O
InChIInChI=1S/C29H36N2O3/c32-21-26-19-25(8-11-28(26)33)29(34)20-30-15-12-22-6-9-27(10-7-22)31-16-13-24(14-17-31)18-23-4-2-1-3-5-23/h1-11,19,24,29-30,32-34H,12-18,20-21H2
InChIKeyRJLSMWJFQOFTBK-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.21
Rot. Bonds10

About 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 90644146) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID90644146
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CNCCc2ccc(N3CCC(Cc4ccccc4)CC3)cc2)ccc1O
InChIInChI=1S/C29H36N2O3/c32-21-26-19-25(8-11-28(26)33)29(34)20-30-15-12-22-6-9-27(10-7-22)31-16-13-24(14-17-31)18-23-4-2-1-3-5-23/h1-11,19,24,29-30,32-34H,12-18,20-21H2
InChIKeyRJLSMWJFQOFTBK-UHFFFAOYSA-N
XLogP4.21
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol
CID 163939922
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one
CID 59119441
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
CID 130302088
4-[2-[[1,1-dideuterio-6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59142201
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 90644146) is 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is OCc1cc(C(O)CNCCc2ccc(N3CCC(Cc4ccccc4)CC3)cc2)ccc1O.
What is the InChIKey of 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is RJLSMWJFQOFTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c32-21-26-19-25(8-11-28(26)33)29(34)20-30-15-12-22-6-9-27(10-7-22)31-16-13-24(14-17-31)18-23-4-2-1-3-5-23/h1-11,19,24,29-30,32-34H,12-18,20-21H2.
What are the key properties of 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 460.62 g/mol, XLogP of 4.21, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 90644146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).