N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid

C25H34N2O8 — CID 12541334

IUPACN-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid
SMILESCCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(O)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O4.C2H2O4/c1-2-3-4-5-23(28)25-19-8-12-22(13-9-19)29-17-21(27)16-24-15-14-18-6-10-20(26)11-7-18;3-1(4)2(5)6/h6-13,21,24,26-27H,2-5,14-17H2,1H3,(H,25,28);(H,3,4)(H,5,6)
InChIKeyZPHCDQCHOOWHFT-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.64
Rot. Bonds13

About N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid

N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid (PubChem CID 12541334) has the molecular formula C25H34N2O8 and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid
PubChem CID12541334
Molecular FormulaC25H34N2O8
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC NameN-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid
SMILESCCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(O)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O4.C2H2O4/c1-2-3-4-5-23(28)25-19-8-12-22(13-9-19)29-17-21(27)16-24-15-14-18-6-10-20(26)11-7-18;3-1(4)2(5)6/h6-13,21,24,26-27H,2-5,14-17H2,1H3,(H,25,28);(H,3,4)(H,5,6)
InChIKeyZPHCDQCHOOWHFT-UHFFFAOYSA-N
XLogP2.64
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid?
The IUPAC name of N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid (CID 12541334) is N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid.
What is the SMILES notation for N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid?
The canonical SMILES for N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid is CCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(O)cc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid?
The InChIKey is ZPHCDQCHOOWHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4.C2H2O4/c1-2-3-4-5-23(28)25-19-8-12-22(13-9-19)29-17-21(27)16-24-15-14-18-6-10-20(26)11-7-18;3-1(4)2(5)6/h6-13,21,24,26-27H,2-5,14-17H2,1H3,(H,25,28);(H,3,4)(H,5,6).
What are the key properties of N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid?
N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid has a molecular weight of 490.55 g/mol, XLogP of 2.64, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid is sourced from PubChem (CID 12541334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).