3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine

C13H20ClN3 — CID 106838567

IUPAC3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(N2CCC(C(C)Cl)CC2)n1
InChIInChI=1S/C13H20ClN3/c1-9-8-15-11(3)13(16-9)17-6-4-12(5-7-17)10(2)14/h8,10,12H,4-7H2,1-3H3
InChIKeyACPKGTDVUFEZMN-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.94
Rot. Bonds2

About 3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine

3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine (PubChem CID 106838567) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine.

Molecular Properties

Compound Name3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine
PubChem CID106838567
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(N2CCC(C(C)Cl)CC2)n1
InChIInChI=1S/C13H20ClN3/c1-9-8-15-11(3)13(16-9)17-6-4-12(5-7-17)10(2)14/h8,10,12H,4-7H2,1-3H3
InChIKeyACPKGTDVUFEZMN-UHFFFAOYSA-N
XLogP2.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine?
The IUPAC name of 3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine (CID 106838567) is 3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine.
What is the SMILES notation for 3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine?
The canonical SMILES for 3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine is Cc1cnc(C)c(N2CCC(C(C)Cl)CC2)n1.
What is the InChIKey of 3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine?
The InChIKey is ACPKGTDVUFEZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-9-8-15-11(3)13(16-9)17-6-4-12(5-7-17)10(2)14/h8,10,12H,4-7H2,1-3H3.
What are the key properties of 3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine?
3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine has a molecular weight of 253.78 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine is sourced from PubChem (CID 106838567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).