3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one

C14H24ClN3O — CID 63388357

IUPAC3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCCCCN(CCCl)c1nccn(CC(C)C)c1=O
InChIInChI=1S/C14H24ClN3O/c1-4-5-8-17(9-6-15)13-14(19)18(10-7-16-13)11-12(2)3/h7,10,12H,4-6,8-9,11H2,1-3H3
InChIKeyQPDSZMODJILQTH-UHFFFAOYSA-N
MW285.82 g/mol
LogP2.74
Rot. Bonds8

About 3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one

3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 63388357) has the molecular formula C14H24ClN3O and a molecular weight of 285.82 g/mol. Its IUPAC name is 3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID63388357
Molecular FormulaC14H24ClN3O
Molecular Weight285.82 g/mol
Exact Mass285.16
IUPAC Name3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCCCCN(CCCl)c1nccn(CC(C)C)c1=O
InChIInChI=1S/C14H24ClN3O/c1-4-5-8-17(9-6-15)13-14(19)18(10-7-16-13)11-12(2)3/h7,10,12H,4-6,8-9,11H2,1-3H3
InChIKeyQPDSZMODJILQTH-UHFFFAOYSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one (CID 63388357) is 3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one is CCCCN(CCCl)c1nccn(CC(C)C)c1=O.
What is the InChIKey of 3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is QPDSZMODJILQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O/c1-4-5-8-17(9-6-15)13-14(19)18(10-7-16-13)11-12(2)3/h7,10,12H,4-6,8-9,11H2,1-3H3.
What are the key properties of 3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 285.82 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 63388357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).