1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione

C14H25N3O2 — CID 62928388

IUPAC1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione
SMILESCCCNC(Cn1ccn(C)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-6-7-15-11(14(2,3)4)10-17-9-8-16(5)12(18)13(17)19/h8-9,11,15H,6-7,10H2,1-5H3
InChIKeyLTQBYIDQDVFETH-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.96
Rot. Bonds5

About 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione

1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione (PubChem CID 62928388) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione
PubChem CID62928388
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione
SMILESCCCNC(Cn1ccn(C)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-6-7-15-11(14(2,3)4)10-17-9-8-16(5)12(18)13(17)19/h8-9,11,15H,6-7,10H2,1-5H3
InChIKeyLTQBYIDQDVFETH-UHFFFAOYSA-N
XLogP0.96
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione (CID 62928388) is 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione is CCCNC(Cn1ccn(C)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione?
The InChIKey is LTQBYIDQDVFETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-6-7-15-11(14(2,3)4)10-17-9-8-16(5)12(18)13(17)19/h8-9,11,15H,6-7,10H2,1-5H3.
What are the key properties of 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione?
1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione has a molecular weight of 267.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-(propylamino)butyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62928388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).