2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid

C25H34N2O6 — CID 67702833

IUPAC2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCCCCC(Cc1ccccc1O)OC(=O)CNCCN(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C25H34N2O6/c1-2-3-10-21(15-19-8-4-6-11-22(19)28)33-25(32)16-26-13-14-27(18-24(30)31)17-20-9-5-7-12-23(20)29/h4-9,11-12,21,26,28-29H,2-3,10,13-18H2,1H3,(H,30,31)
InChIKeyVBBYIFOEGCTZEP-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.92
Rot. Bonds15

About 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid

2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid (PubChem CID 67702833) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
PubChem CID67702833
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCCCCC(Cc1ccccc1O)OC(=O)CNCCN(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C25H34N2O6/c1-2-3-10-21(15-19-8-4-6-11-22(19)28)33-25(32)16-26-13-14-27(18-24(30)31)17-20-9-5-7-12-23(20)29/h4-9,11-12,21,26,28-29H,2-3,10,13-18H2,1H3,(H,30,31)
InChIKeyVBBYIFOEGCTZEP-UHFFFAOYSA-N
XLogP2.92
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 57317146
2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 67702831
2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol
CID 143231603
2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
CID 67702803
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[butyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 82978056
2-[2-[(dibutylamino)methyl]phenyl]acetic acid
CID 115462548
2-[bis[2-(2-ethylhexylamino)ethyl]amino]acetic acid
CID 139906477
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 159726624
2-[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 23196993
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane
CID 159726623

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid (CID 67702833) is 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid is CCCCC(Cc1ccccc1O)OC(=O)CNCCN(CC(=O)O)Cc1ccccc1O.
What is the InChIKey of 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is VBBYIFOEGCTZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-2-3-10-21(15-19-8-4-6-11-22(19)28)33-25(32)16-26-13-14-27(18-24(30)31)17-20-9-5-7-12-23(20)29/h4-9,11-12,21,26,28-29H,2-3,10,13-18H2,1H3,(H,30,31).
What are the key properties of 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 2.92, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 67702833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).