3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one

C18H23N3O — CID 46231563

IUPAC3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one
SMILESCC(C)(C)N(CCC(=O)c1cnccn1)Cc1ccccc1
InChIInChI=1S/C18H23N3O/c1-18(2,3)21(14-15-7-5-4-6-8-15)12-9-17(22)16-13-19-10-11-20-16/h4-8,10-11,13H,9,12,14H2,1-3H3
InChIKeyDIPXXYMEHGNPMG-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.35
Rot. Bonds6

About 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one

3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one (PubChem CID 46231563) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one.

Molecular Properties

Compound Name3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one
PubChem CID46231563
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one
SMILESCC(C)(C)N(CCC(=O)c1cnccn1)Cc1ccccc1
InChIInChI=1S/C18H23N3O/c1-18(2,3)21(14-15-7-5-4-6-8-15)12-9-17(22)16-13-19-10-11-20-16/h4-8,10-11,13H,9,12,14H2,1-3H3
InChIKeyDIPXXYMEHGNPMG-UHFFFAOYSA-N
XLogP3.35
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one?
The IUPAC name of 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one (CID 46231563) is 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one.
What is the SMILES notation for 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one?
The canonical SMILES for 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one is CC(C)(C)N(CCC(=O)c1cnccn1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one?
The InChIKey is DIPXXYMEHGNPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-18(2,3)21(14-15-7-5-4-6-8-15)12-9-17(22)16-13-19-10-11-20-16/h4-8,10-11,13H,9,12,14H2,1-3H3.
What are the key properties of 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one?
3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one has a molecular weight of 297.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(tert-butyl)amino]-1-pyrazin-2-ylpropan-1-one is sourced from PubChem (CID 46231563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).