4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol

C24H28N2O4 — CID 59119455

IUPAC4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCOc1cccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c1
InChIInChI=1S/C24H28N2O4/c1-30-22-4-2-3-21(14-22)26-20-8-5-17(6-9-20)11-12-25-15-24(29)18-7-10-23(28)19(13-18)16-27/h2-10,13-14,24-29H,11-12,15-16H2,1H3
InChIKeyGYFAUZMSCNTVFO-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.50
Rot. Bonds10

About 4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol

4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 59119455) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID59119455
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCOc1cccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c1
InChIInChI=1S/C24H28N2O4/c1-30-22-4-2-3-21(14-22)26-20-8-5-17(6-9-20)11-12-25-15-24(29)18-7-10-23(28)19(13-18)16-27/h2-10,13-14,24-29H,11-12,15-16H2,1H3
InChIKeyGYFAUZMSCNTVFO-UHFFFAOYSA-N
XLogP3.50
TPSA93.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.50
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-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol (CID 59119455) is 4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol is COc1cccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c1.
What is the InChIKey of 4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is GYFAUZMSCNTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-30-22-4-2-3-21(14-22)26-20-8-5-17(6-9-20)11-12-25-15-24(29)18-7-10-23(28)19(13-18)16-27/h2-10,13-14,24-29H,11-12,15-16H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 408.50 g/mol, XLogP of 3.50, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[2-[4-(3-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 59119455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).