3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid

C13H21N3O4 — CID 82960478

IUPAC3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid
SMILESCCOCCN(CCOCC)c1nccnc1C(=O)O
InChIInChI=1S/C13H21N3O4/c1-3-19-9-7-16(8-10-20-4-2)12-11(13(17)18)14-5-6-15-12/h5-6H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyCELHKIDSVIJCNJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.05
Rot. Bonds10

About 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid

3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid (PubChem CID 82960478) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid
PubChem CID82960478
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid
SMILESCCOCCN(CCOCC)c1nccnc1C(=O)O
InChIInChI=1S/C13H21N3O4/c1-3-19-9-7-16(8-10-20-4-2)12-11(13(17)18)14-5-6-15-12/h5-6H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyCELHKIDSVIJCNJ-UHFFFAOYSA-N
XLogP1.05
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethoxyethyl(ethyl)amino]pyridine-3-carboxylic acid
CID 63690234
3-(2-ethoxyethoxy)pyrazine-2-carboxylic acid
CID 62701891
3-[2-ethoxyethyl(ethyl)amino]pyrazine-2-carboximidamide
CID 55227879
[2-[bis(2-ethoxyethyl)amino]-3-pyridinyl]methanol
CID 82960882
2-[bis(2-ethoxyethyl)amino]pyridine-4-carboxylic acid
CID 82960357
3-[2-methoxyethyl(pentan-3-yl)amino]pyrazine-2-carboxylic acid
CID 62702545
3-[ethyl(2-methylbutyl)amino]pyrazine-2-carboxylic acid
CID 79470984
3-[ethyl(pyridin-4-ylmethyl)amino]pyrazine-2-carboxylic acid
CID 62701844
5-bromo-2-[2-ethoxyethyl(ethyl)amino]pyridine-3-carboxylic acid
CID 63690941
5-bromo-2-[2-ethoxyethyl(methyl)amino]pyridine-3-carboxylic acid
CID 81055009
3-[methyl(pentan-3-yl)amino]pyrazine-2-carboxylic acid
CID 62701319
N-(2-ethoxyethyl)-3-hydroxy-N-methylpyridine-2-carboxamide
CID 81056077

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid (CID 82960478) is 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid is CCOCCN(CCOCC)c1nccnc1C(=O)O.
What is the InChIKey of 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is CELHKIDSVIJCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-19-9-7-16(8-10-20-4-2)12-11(13(17)18)14-5-6-15-12/h5-6H,3-4,7-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid?
3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 1.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-ethoxyethyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 82960478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).