3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one

C13H24N4O2 — CID 106308349

IUPAC3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCCCOCCN)c1=O
InChIInChI=1S/C13H24N4O2/c1-13(2,3)17-8-7-16-11(12(17)18)15-6-4-9-19-10-5-14/h7-8H,4-6,9-10,14H2,1-3H3,(H,15,16)
InChIKeyQYROQHKDBJRGHX-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.78
Rot. Bonds7

About 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one

3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one (PubChem CID 106308349) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one
PubChem CID106308349
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCCCOCCN)c1=O
InChIInChI=1S/C13H24N4O2/c1-13(2,3)17-8-7-16-11(12(17)18)15-6-4-9-19-10-5-14/h7-8H,4-6,9-10,14H2,1-3H3,(H,15,16)
InChIKeyQYROQHKDBJRGHX-UHFFFAOYSA-N
XLogP0.78
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.78
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

3-[3-(2-aminoethoxy)propylamino]-1-propan-2-ylpyrazin-2-one
CID 106308205
3-[3-(2-aminoethoxy)propylamino]-1-ethylpyrazin-2-one
CID 114171621
1-tert-butyl-3-[2-(3-methylbutoxy)ethylamino]pyrazin-2-one
CID 62928104
3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]propanamide
CID 62940899
1-tert-butyl-3-(3-phenylpropylamino)pyrazin-2-one
CID 62938464
5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid
CID 104683131
1-tert-butyl-3-(3-imidazol-1-ylpropylamino)pyrazin-2-one
CID 62938441
3-[(1-amino-2-methylpropan-2-yl)amino]-1-tert-butylpyrazin-2-one
CID 63194330
N-[2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]ethyl]methanesulfonamide
CID 62939850
methyl 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]acetate
CID 62938610
3-(3-ethoxypropylamino)-1-ethylpyrazin-2-one
CID 62940527
1-tert-butyl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one
CID 62938433

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one (CID 106308349) is 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one is CC(C)(C)n1ccnc(NCCCOCCN)c1=O.
What is the InChIKey of 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one?
The InChIKey is QYROQHKDBJRGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-13(2,3)17-8-7-16-11(12(17)18)15-6-4-9-19-10-5-14/h7-8H,4-6,9-10,14H2,1-3H3,(H,15,16).
What are the key properties of 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one?
3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one has a molecular weight of 268.36 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 106308349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).