3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one

C21H21N3O3 — CID 46337596

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one
SMILESCC(C)c1ccc(-n2ccnc(NCc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(2)16-4-6-17(7-5-16)24-10-9-22-20(21(24)25)23-12-15-3-8-18-19(11-15)27-13-26-18/h3-11,14H,12-13H2,1-2H3,(H,22,23)
InChIKeyGXLKCIDECNYBJD-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.70
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one

3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one (PubChem CID 46337596) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one
PubChem CID46337596
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one
SMILESCC(C)c1ccc(-n2ccnc(NCc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(2)16-4-6-17(7-5-16)24-10-9-22-20(21(24)25)23-12-15-3-8-18-19(11-15)27-13-26-18/h3-11,14H,12-13H2,1-2H3,(H,22,23)
InChIKeyGXLKCIDECNYBJD-UHFFFAOYSA-N
XLogP3.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one
CID 46337475
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methoxyphenyl)pyrazin-2-one
CID 46337486
3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
CID 46337519
1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one
CID 20941705
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-propan-2-ylphenyl)pyrazin-2-one
CID 46337598
3-(3-phenylpropylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one
CID 20941702
1-ethyl-3-[(4-propan-2-ylphenyl)methylamino]pyrazin-2-one
CID 62929849
3-[(3,4-dimethoxyphenyl)methylamino]-1-(4-methoxyphenyl)pyrazin-2-one
CID 18591886
3-[(4-chlorophenyl)methylamino]-1-(4-fluorophenyl)pyrazin-2-one
CID 20941583
N-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 53118441
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40518471
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186675

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one (CID 46337596) is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one is CC(C)c1ccc(-n2ccnc(NCc3ccc4c(c3)OCO4)c2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one?
The InChIKey is GXLKCIDECNYBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(2)16-4-6-17(7-5-16)24-10-9-22-20(21(24)25)23-12-15-3-8-18-19(11-15)27-13-26-18/h3-11,14H,12-13H2,1-2H3,(H,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one?
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one has a molecular weight of 363.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one is sourced from PubChem (CID 46337596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).