4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C31H34N2O4 — CID 10289108

IUPAC4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-2-37-31-15-13-27(19-28(31)23-6-4-3-5-7-23)33-26-11-8-22(9-12-26)16-17-32-20-30(36)24-10-14-29(35)25(18-24)21-34/h3-15,18-19,30,32-36H,2,16-17,20-21H2,1H3
InChIKeyBEEKZKGPUBPOPQ-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.56
Rot. Bonds12

About 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 10289108) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID10289108
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-2-37-31-15-13-27(19-28(31)23-6-4-3-5-7-23)33-26-11-8-22(9-12-26)16-17-32-20-30(36)24-10-14-29(35)25(18-24)21-34/h3-15,18-19,30,32-36H,2,16-17,20-21H2,1H3
InChIKeyBEEKZKGPUBPOPQ-UHFFFAOYSA-N
XLogP5.56
TPSA93.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate
CID 70951476
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol
CID 90839713
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 59088095
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 90645347
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
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 11249914
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 10289108) is 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is BEEKZKGPUBPOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-2-37-31-15-13-27(19-28(31)23-6-4-3-5-7-23)33-26-11-8-22(9-12-26)16-17-32-20-30(36)24-10-14-29(35)25(18-24)21-34/h3-15,18-19,30,32-36H,2,16-17,20-21H2,1H3.
What are the key properties of 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 498.62 g/mol, XLogP of 5.56, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 10289108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).