3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid

C15H18N4O3 — CID 135118397

IUPAC3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid
SMILESCN(C)c1nccnc1NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N4O3/c1-19(2)14-13(16-6-7-18-14)17-8-9-22-12-5-3-4-11(10-12)15(20)21/h3-7,10H,8-9H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyXRRVYOSMUKXUFS-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.73
Rot. Bonds7

About 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid

3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid (PubChem CID 135118397) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid
PubChem CID135118397
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid
SMILESCN(C)c1nccnc1NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N4O3/c1-19(2)14-13(16-6-7-18-14)17-8-9-22-12-5-3-4-11(10-12)15(20)21/h3-7,10H,8-9H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyXRRVYOSMUKXUFS-UHFFFAOYSA-N
XLogP1.73
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
3-[2-(4-iodoanilino)ethoxy]benzoic acid
CID 103236759
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(2-fluoro-4-methylanilino)ethoxy]benzoic acid
CID 103236314
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid (CID 135118397) is 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid is CN(C)c1nccnc1NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid?
The InChIKey is XRRVYOSMUKXUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-19(2)14-13(16-6-7-18-14)17-8-9-22-12-5-3-4-11(10-12)15(20)21/h3-7,10H,8-9H2,1-2H3,(H,16,17)(H,20,21).
What are the key properties of 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid?
3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 135118397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).