5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid

C17H21N3O3 — CID 122047825

IUPAC5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCCCCOCCc2ccccc2)cn1
InChIInChI=1S/C17H21N3O3/c21-17(22)15-12-20-16(13-19-15)18-9-4-5-10-23-11-8-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,18,20)(H,21,22)
InChIKeyWKXJIYYKRGNFOP-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.63
Rot. Bonds10

About 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid

5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid (PubChem CID 122047825) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid
PubChem CID122047825
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCCCCOCCc2ccccc2)cn1
InChIInChI=1S/C17H21N3O3/c21-17(22)15-12-20-16(13-19-15)18-9-4-5-10-23-11-8-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,18,20)(H,21,22)
InChIKeyWKXJIYYKRGNFOP-UHFFFAOYSA-N
XLogP2.63
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-5-(3-phenylpropylamino)pyrazine-2-carboxamide
CID 109273948
5-[2-(3-methoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 107853484
4-[5-(3-phenylpropylamino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278771
N-tert-butyl-5-(3-phenylpropylamino)pyrazine-2-carboxamide
CID 109287052
5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053296
5-(3-phenylpropylamino)-N-prop-2-enylpyrazine-2-carboxamide
CID 109272017
5-(7-methyloctylamino)pyrazine-2-carboxylic acid
CID 107815534
azepan-1-yl-[5-(2-phenylethylamino)pyrazin-2-yl]methanone
CID 109283935
N-(4-tert-butylphenyl)-5-(3-phenylpropylamino)pyrazine-2-carboxamide
CID 109287084
N-[6-(2-phenylethoxy)hexyl]acetamide
CID 67657412
5-[3-(oxolan-3-ylmethoxy)propylamino]pyrazine-2-carboxylic acid
CID 122053930
5-[2-(3-methoxy-4-methylphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 122053945

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid (CID 122047825) is 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NCCCCOCCc2ccccc2)cn1.
What is the InChIKey of 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid?
The InChIKey is WKXJIYYKRGNFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-17(22)15-12-20-16(13-19-15)18-9-4-5-10-23-11-8-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,18,20)(H,21,22).
What are the key properties of 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid?
5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-phenylethoxy)butylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122047825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).