2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine

C21H30N2O2 — CID 57252907

IUPAC2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine
SMILESCCCCCCOc1ccc(-c2cnccn2)cc1OCC(C)CC
InChIInChI=1S/C21H30N2O2/c1-4-6-7-8-13-24-20-10-9-18(19-15-22-11-12-23-19)14-21(20)25-16-17(3)5-2/h9-12,14-15,17H,4-8,13,16H2,1-3H3
InChIKeyGMRVEKBJBZKQJN-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.53
Rot. Bonds11

About 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine

2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine (PubChem CID 57252907) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine.

Molecular Properties

Compound Name2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine
PubChem CID57252907
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine
SMILESCCCCCCOc1ccc(-c2cnccn2)cc1OCC(C)CC
InChIInChI=1S/C21H30N2O2/c1-4-6-7-8-13-24-20-10-9-18(19-15-22-11-12-23-19)14-21(20)25-16-17(3)5-2/h9-12,14-15,17H,4-8,13,16H2,1-3H3
InChIKeyGMRVEKBJBZKQJN-UHFFFAOYSA-N
XLogP5.53
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
2-(4-butoxyphenyl)pyrazine
CID 11345209
[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate
CID 160647311
2-[4-(2-methylbutoxy)phenyl]-5-octoxypyridine
CID 23181046
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294
3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole
CID 101116033
3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine
CID 19909361
CID 59340225
CID 59340225
6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid
CID 139983727
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
CID 102597963

Frequently Asked Questions

What is the IUPAC name of 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine?
The IUPAC name of 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine (CID 57252907) is 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine.
What is the SMILES notation for 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine?
The canonical SMILES for 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine is CCCCCCOc1ccc(-c2cnccn2)cc1OCC(C)CC.
What is the InChIKey of 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine?
The InChIKey is GMRVEKBJBZKQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-6-7-8-13-24-20-10-9-18(19-15-22-11-12-23-19)14-21(20)25-16-17(3)5-2/h9-12,14-15,17H,4-8,13,16H2,1-3H3.
What are the key properties of 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine?
2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine has a molecular weight of 342.48 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine is sourced from PubChem (CID 57252907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).