3-(dodecylamino)-1H-pyrazin-2-one

C16H29N3O — CID 146198869

IUPAC3-(dodecylamino)-1H-pyrazin-2-one
SMILESCCCCCCCCCCCCNc1ncc[nH]c1=O
InChIInChI=1S/C16H29N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-16(20)19-14-13-18-15/h13-14H,2-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyXZTVBGAJDMRJTK-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.10
Rot. Bonds12

About 3-(dodecylamino)-1H-pyrazin-2-one

3-(dodecylamino)-1H-pyrazin-2-one (PubChem CID 146198869) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-(dodecylamino)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(dodecylamino)-1H-pyrazin-2-one
PubChem CID146198869
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3-(dodecylamino)-1H-pyrazin-2-one
SMILESCCCCCCCCCCCCNc1ncc[nH]c1=O
InChIInChI=1S/C16H29N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-16(20)19-14-13-18-15/h13-14H,2-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyXZTVBGAJDMRJTK-UHFFFAOYSA-N
XLogP4.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dodecylamino)-1H-pyrazin-2-one?
The IUPAC name of 3-(dodecylamino)-1H-pyrazin-2-one (CID 146198869) is 3-(dodecylamino)-1H-pyrazin-2-one.
What is the SMILES notation for 3-(dodecylamino)-1H-pyrazin-2-one?
The canonical SMILES for 3-(dodecylamino)-1H-pyrazin-2-one is CCCCCCCCCCCCNc1ncc[nH]c1=O.
What is the InChIKey of 3-(dodecylamino)-1H-pyrazin-2-one?
The InChIKey is XZTVBGAJDMRJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-16(20)19-14-13-18-15/h13-14H,2-12H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(dodecylamino)-1H-pyrazin-2-one?
3-(dodecylamino)-1H-pyrazin-2-one has a molecular weight of 279.43 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecylamino)-1H-pyrazin-2-one is sourced from PubChem (CID 146198869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).