3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one

C14H22ClN3O2 — CID 82701749

IUPAC3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N2CCC(OCCCl)CC2)c1=O
InChIInChI=1S/C14H22ClN3O2/c1-2-7-18-10-6-16-13(14(18)19)17-8-3-12(4-9-17)20-11-5-15/h6,10,12H,2-5,7-9,11H2,1H3
InChIKeyIXTREHKJFRQQMQ-UHFFFAOYSA-N
MW299.80 g/mol
LogP1.88
Rot. Bonds6

About 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one

3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one (PubChem CID 82701749) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one
PubChem CID82701749
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N2CCC(OCCCl)CC2)c1=O
InChIInChI=1S/C14H22ClN3O2/c1-2-7-18-10-6-16-13(14(18)19)17-8-3-12(4-9-17)20-11-5-15/h6,10,12H,2-5,7-9,11H2,1H3
InChIKeyIXTREHKJFRQQMQ-UHFFFAOYSA-N
XLogP1.88
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one?
The IUPAC name of 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one (CID 82701749) is 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one is CCCn1ccnc(N2CCC(OCCCl)CC2)c1=O.
What is the InChIKey of 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one?
The InChIKey is IXTREHKJFRQQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-2-7-18-10-6-16-13(14(18)19)17-8-3-12(4-9-17)20-11-5-15/h6,10,12H,2-5,7-9,11H2,1H3.
What are the key properties of 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one?
3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one has a molecular weight of 299.80 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one is sourced from PubChem (CID 82701749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).