3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one

C12H20ClN3O2 — CID 114171266

IUPAC3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NCCCOCCCl)c1=O
InChIInChI=1S/C12H20ClN3O2/c1-2-7-16-8-6-15-11(12(16)17)14-5-3-9-18-10-4-13/h6,8H,2-5,7,9-10H2,1H3,(H,14,15)
InChIKeyASJQWQGTGQVQNL-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.71
Rot. Bonds9

About 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one

3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one (PubChem CID 114171266) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one
PubChem CID114171266
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NCCCOCCCl)c1=O
InChIInChI=1S/C12H20ClN3O2/c1-2-7-16-8-6-15-11(12(16)17)14-5-3-9-18-10-4-13/h6,8H,2-5,7,9-10H2,1H3,(H,14,15)
InChIKeyASJQWQGTGQVQNL-UHFFFAOYSA-N
XLogP1.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one?
The IUPAC name of 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one (CID 114171266) is 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one is CCCn1ccnc(NCCCOCCCl)c1=O.
What is the InChIKey of 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one?
The InChIKey is ASJQWQGTGQVQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-2-7-16-8-6-15-11(12(16)17)14-5-3-9-18-10-4-13/h6,8H,2-5,7,9-10H2,1H3,(H,14,15).
What are the key properties of 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one?
3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one has a molecular weight of 273.76 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one is sourced from PubChem (CID 114171266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).