5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid

C16H19N3O4 — CID 122053296

IUPAC5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
SMILESCOc1ccc(CCCNc2cnc(C(=O)O)cn2)cc1OC
InChIInChI=1S/C16H19N3O4/c1-22-13-6-5-11(8-14(13)23-2)4-3-7-17-15-10-18-12(9-19-15)16(20)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyHQAXEJGDWOAKPK-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.24
Rot. Bonds8

About 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid

5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid (PubChem CID 122053296) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
PubChem CID122053296
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
SMILESCOc1ccc(CCCNc2cnc(C(=O)O)cn2)cc1OC
InChIInChI=1S/C16H19N3O4/c1-22-13-6-5-11(8-14(13)23-2)4-3-7-17-15-10-18-12(9-19-15)16(20)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyHQAXEJGDWOAKPK-UHFFFAOYSA-N
XLogP2.24
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.24
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

5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053887
5-[2-(3-methoxy-4-methylphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 122053945
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N,N-diethylpyrazine-2-carboxamide
CID 109285752
[5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrazin-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109278454
5-[2-(3-methoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 107853484
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N-methyl-N-phenylpyrazine-2-carboxamide
CID 109285764
5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685641
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 109283227
N-(3,4-dimethoxyphenyl)-5-(3-methoxypropylamino)pyrazine-2-carboxamide
CID 109276326
5-[(3,4-dimethoxyphenyl)methylamino]-N-propylpyrazine-2-carboxamide
CID 109270813
N-(3,4-dimethoxyphenyl)-5-(2-phenylethylamino)pyrazine-2-carboxamide
CID 109283984
[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]-morpholin-4-ylmethanone
CID 109276428

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid (CID 122053296) is 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid is COc1ccc(CCCNc2cnc(C(=O)O)cn2)cc1OC.
What is the InChIKey of 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid?
The InChIKey is HQAXEJGDWOAKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-22-13-6-5-11(8-14(13)23-2)4-3-7-17-15-10-18-12(9-19-15)16(20)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid?
5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122053296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).