3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one

C15H26N4O — CID 62939887

IUPAC3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCCN2CCCCCC2)c1=O
InChIInChI=1S/C15H26N4O/c1-13(2)19-12-8-17-14(15(19)20)16-7-11-18-9-5-3-4-6-10-18/h8,12-13H,3-7,9-11H2,1-2H3,(H,16,17)
InChIKeyDTPDSESYITZTGA-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.11
Rot. Bonds5

About 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one

3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one (PubChem CID 62939887) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one
PubChem CID62939887
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCCN2CCCCCC2)c1=O
InChIInChI=1S/C15H26N4O/c1-13(2)19-12-8-17-14(15(19)20)16-7-11-18-9-5-3-4-6-10-18/h8,12-13H,3-7,9-11H2,1-2H3,(H,16,17)
InChIKeyDTPDSESYITZTGA-UHFFFAOYSA-N
XLogP2.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one (CID 62939887) is 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(NCCN2CCCCCC2)c1=O.
What is the InChIKey of 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is DTPDSESYITZTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-13(2)19-12-8-17-14(15(19)20)16-7-11-18-9-5-3-4-6-10-18/h8,12-13H,3-7,9-11H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one?
3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 278.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethylamino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 62939887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).