1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one

C12H21N3O2 — CID 55156238

IUPAC1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one
SMILESCCn1ccnc(OCCCNC(C)C)c1=O
InChIInChI=1S/C12H21N3O2/c1-4-15-8-7-14-11(12(15)16)17-9-5-6-13-10(2)3/h7-8,10,13H,4-6,9H2,1-3H3
InChIKeyIPMQVRVZXFIUOW-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.03
Rot. Bonds7

About 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one

1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one (PubChem CID 55156238) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one
PubChem CID55156238
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one
SMILESCCn1ccnc(OCCCNC(C)C)c1=O
InChIInChI=1S/C12H21N3O2/c1-4-15-8-7-14-11(12(15)16)17-9-5-6-13-10(2)3/h7-8,10,13H,4-6,9H2,1-3H3
InChIKeyIPMQVRVZXFIUOW-UHFFFAOYSA-N
XLogP1.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one?
The IUPAC name of 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one (CID 55156238) is 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one.
What is the SMILES notation for 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one?
The canonical SMILES for 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one is CCn1ccnc(OCCCNC(C)C)c1=O.
What is the InChIKey of 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one?
The InChIKey is IPMQVRVZXFIUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-15-8-7-14-11(12(15)16)17-9-5-6-13-10(2)3/h7-8,10,13H,4-6,9H2,1-3H3.
What are the key properties of 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one?
1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one has a molecular weight of 239.32 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(propan-2-ylamino)propoxy]pyrazin-2-one is sourced from PubChem (CID 55156238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).