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

C25H30N2O4 — CID 10310047

IUPAC4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIInChI=1S/C25H30N2O4/c1-2-31-23-10-8-22(9-11-23)27-21-6-3-18(4-7-21)13-14-26-16-25(30)19-5-12-24(29)20(15-19)17-28/h3-12,15,25-30H,2,13-14,16-17H2,1H3
InChIKeyFYXBZOFYWHUPHB-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.89
Rot. Bonds11

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

4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 10310047) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID10310047
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIInChI=1S/C25H30N2O4/c1-2-31-23-10-8-22(9-11-23)27-21-6-3-18(4-7-21)13-14-26-16-25(30)19-5-12-24(29)20(15-19)17-28/h3-12,15,25-30H,2,13-14,16-17H2,1H3
InChIKeyFYXBZOFYWHUPHB-UHFFFAOYSA-N
XLogP3.89
TPSA93.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 10310047) is 4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1.
What is the InChIKey of 4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is FYXBZOFYWHUPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-31-23-10-8-22(9-11-23)27-21-6-3-18(4-7-21)13-14-26-16-25(30)19-5-12-24(29)20(15-19)17-28/h3-12,15,25-30H,2,13-14,16-17H2,1H3.
What are the key properties of 4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 422.53 g/mol, XLogP of 3.89, 11 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-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 10310047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).