1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one

C14H23ClN4O — CID 63392177

IUPAC1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCN(CCCl)CC2)c1=O
InChIInChI=1S/C14H23ClN4O/c1-14(2,3)19-7-5-16-12(13(19)20)18-10-8-17(6-4-15)9-11-18/h5,7H,4,6,8-11H2,1-3H3
InChIKeySNBFBPAHHIKXAC-UHFFFAOYSA-N
MW298.82 g/mol
LogP1.36
Rot. Bonds3

About 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one

1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one (PubChem CID 63392177) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one
PubChem CID63392177
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCN(CCCl)CC2)c1=O
InChIInChI=1S/C14H23ClN4O/c1-14(2,3)19-7-5-16-12(13(19)20)18-10-8-17(6-4-15)9-11-18/h5,7H,4,6,8-11H2,1-3H3
InChIKeySNBFBPAHHIKXAC-UHFFFAOYSA-N
XLogP1.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 51.36
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 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one (CID 63392177) is 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one is CC(C)(C)n1ccnc(N2CCN(CCCl)CC2)c1=O.
What is the InChIKey of 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one?
The InChIKey is SNBFBPAHHIKXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-14(2,3)19-7-5-16-12(13(19)20)18-10-8-17(6-4-15)9-11-18/h5,7H,4,6,8-11H2,1-3H3.
What are the key properties of 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one?
1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one has a molecular weight of 298.82 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one is sourced from PubChem (CID 63392177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).