3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid

C17H26N2O6 — CID 170576674

IUPAC3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid
SMILESCCCCOc1cc(NCCOCCNC(=O)CO)cc(C(=O)O)c1
InChIInChI=1S/C17H26N2O6/c1-2-3-6-25-15-10-13(17(22)23)9-14(11-15)18-4-7-24-8-5-19-16(21)12-20/h9-11,18,20H,2-8,12H2,1H3,(H,19,21)(H,22,23)
InChIKeyCMORZRZHEDWNCH-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.10
Rot. Bonds13

About 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid

3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid (PubChem CID 170576674) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid.

Molecular Properties

Compound Name3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid
PubChem CID170576674
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid
SMILESCCCCOc1cc(NCCOCCNC(=O)CO)cc(C(=O)O)c1
InChIInChI=1S/C17H26N2O6/c1-2-3-6-25-15-10-13(17(22)23)9-14(11-15)18-4-7-24-8-5-19-16(21)12-20/h9-11,18,20H,2-8,12H2,1H3,(H,19,21)(H,22,23)
InChIKeyCMORZRZHEDWNCH-UHFFFAOYSA-N
XLogP1.10
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane
CID 166167809
3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane
CID 166167882
3-butoxy-5-(trifluoromethyl)benzoic acid
CID 118349151
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
CID 168852518
tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate
CID 170018173
4-butoxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 60654687
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid?
The IUPAC name of 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid (CID 170576674) is 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid.
What is the SMILES notation for 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid?
The canonical SMILES for 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid is CCCCOc1cc(NCCOCCNC(=O)CO)cc(C(=O)O)c1.
What is the InChIKey of 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid?
The InChIKey is CMORZRZHEDWNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-2-3-6-25-15-10-13(17(22)23)9-14(11-15)18-4-7-24-8-5-19-16(21)12-20/h9-11,18,20H,2-8,12H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid?
3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid has a molecular weight of 354.40 g/mol, XLogP of 1.10, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid is sourced from PubChem (CID 170576674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).