2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid

C25H34N2O6 — CID 67702831

IUPAC2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CCNCC(=O)OCCCCCCc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C25H34N2O6/c28-22-12-6-4-10-20(22)9-3-1-2-8-16-33-25(32)17-26-14-15-27(19-24(30)31)18-21-11-5-7-13-23(21)29/h4-7,10-13,26,28-29H,1-3,8-9,14-19H2,(H,30,31)
InChIKeyDRUKOKORUOOHGR-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.92
Rot. Bonds16

About 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid

2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid (PubChem CID 67702831) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
PubChem CID67702831
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CCNCC(=O)OCCCCCCc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C25H34N2O6/c28-22-12-6-4-10-20(22)9-3-1-2-8-16-33-25(32)17-26-14-15-27(19-24(30)31)18-21-11-5-7-13-23(21)29/h4-7,10-13,26,28-29H,1-3,8-9,14-19H2,(H,30,31)
InChIKeyDRUKOKORUOOHGR-UHFFFAOYSA-N
XLogP2.92
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
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'}

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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-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 67702833
2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
CID 67702803
2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol
CID 143231603
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid
CID 91576215
butyl 2-(2-phenylethylamino)acetate
CID 60679601
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
2-(7-phenoxyheptyl)phenol
CID 141346388
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
CID 145180691
carbonic acid;bis(2-nonylphenol)
CID 69221300

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid (CID 67702831) is 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid is O=C(O)CN(CCNCC(=O)OCCCCCCc1ccccc1O)Cc1ccccc1O.
What is the InChIKey of 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is DRUKOKORUOOHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c28-22-12-6-4-10-20(22)9-3-1-2-8-16-33-25(32)17-26-14-15-27(19-24(30)31)18-21-11-5-7-13-23(21)29/h4-7,10-13,26,28-29H,1-3,8-9,14-19H2,(H,30,31).
What are the key properties of 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 2.92, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 67702831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).