N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid

C27H38N2O9 — CID 12541326

IUPACN-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid
SMILESCCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H36N2O5.C2H2O4/c1-4-5-6-7-25(29)27-20-9-11-22(12-10-20)32-18-21(28)17-26-15-14-19-8-13-23(30-2)24(16-19)31-3;3-1(4)2(5)6/h8-13,16,21,26,28H,4-7,14-15,17-18H2,1-3H3,(H,27,29);(H,3,4)(H,5,6)
InChIKeyASEOCMJZPNWOAL-UHFFFAOYSA-N
MW534.61 g/mol
LogP2.95
Rot. Bonds15

About N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid

N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid (PubChem CID 12541326) has the molecular formula C27H38N2O9 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid
PubChem CID12541326
Molecular FormulaC27H38N2O9
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid
SMILESCCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H36N2O5.C2H2O4/c1-4-5-6-7-25(29)27-20-9-11-22(12-10-20)32-18-21(28)17-26-15-14-19-8-13-23(30-2)24(16-19)31-3;3-1(4)2(5)6/h8-13,16,21,26,28H,4-7,14-15,17-18H2,1-3H3,(H,27,29);(H,3,4)(H,5,6)
InChIKeyASEOCMJZPNWOAL-UHFFFAOYSA-N
XLogP2.95
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid?
The IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid (CID 12541326) is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid.
What is the SMILES notation for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid?
The canonical SMILES for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid is CCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid?
The InChIKey is ASEOCMJZPNWOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5.C2H2O4/c1-4-5-6-7-25(29)27-20-9-11-22(12-10-20)32-18-21(28)17-26-15-14-19-8-13-23(30-2)24(16-19)31-3;3-1(4)2(5)6/h8-13,16,21,26,28H,4-7,14-15,17-18H2,1-3H3,(H,27,29);(H,3,4)(H,5,6).
What are the key properties of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid?
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid has a molecular weight of 534.61 g/mol, XLogP of 2.95, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid is sourced from PubChem (CID 12541326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).