1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione

C14H25N3O2 — CID 55154900

IUPAC1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione
SMILESCCCCCC(C)NCCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C14H25N3O2/c1-4-5-6-7-12(2)15-8-9-17-11-10-16(3)13(18)14(17)19/h10-12,15H,4-9H2,1-3H3
InChIKeyJJEMCYANYPYGJF-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.11
Rot. Bonds8

About 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione

1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione (PubChem CID 55154900) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione
PubChem CID55154900
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione
SMILESCCCCCC(C)NCCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C14H25N3O2/c1-4-5-6-7-12(2)15-8-9-17-11-10-16(3)13(18)14(17)19/h10-12,15H,4-9H2,1-3H3
InChIKeyJJEMCYANYPYGJF-UHFFFAOYSA-N
XLogP1.11
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione (CID 55154900) is 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione is CCCCCC(C)NCCn1ccn(C)c(=O)c1=O.
What is the InChIKey of 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione?
The InChIKey is JJEMCYANYPYGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-4-5-6-7-12(2)15-8-9-17-11-10-16(3)13(18)14(17)19/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione?
1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione has a molecular weight of 267.37 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(heptan-2-ylamino)ethyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 55154900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).