1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione

C14H17N3O3 — CID 62928552

IUPAC1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CCCOc2ccccc2N)c(=O)c1=O
InChIInChI=1S/C14H17N3O3/c1-16-8-9-17(14(19)13(16)18)7-4-10-20-12-6-3-2-5-11(12)15/h2-3,5-6,8-9H,4,7,10,15H2,1H3
InChIKeyKCKJLIRVZADQKF-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.60
Rot. Bonds5

About 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione

1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione (PubChem CID 62928552) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione
PubChem CID62928552
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CCCOc2ccccc2N)c(=O)c1=O
InChIInChI=1S/C14H17N3O3/c1-16-8-9-17(14(19)13(16)18)7-4-10-20-12-6-3-2-5-11(12)15/h2-3,5-6,8-9H,4,7,10,15H2,1H3
InChIKeyKCKJLIRVZADQKF-UHFFFAOYSA-N
XLogP0.60
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione (CID 62928552) is 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione is Cn1ccn(CCCOc2ccccc2N)c(=O)c1=O.
What is the InChIKey of 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione?
The InChIKey is KCKJLIRVZADQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-16-8-9-17(14(19)13(16)18)7-4-10-20-12-6-3-2-5-11(12)15/h2-3,5-6,8-9H,4,7,10,15H2,1H3.
What are the key properties of 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione?
1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione has a molecular weight of 275.31 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminophenoxy)propyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62928552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).