3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one

C14H22ClN3O — CID 102871485

IUPAC3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N(CCCCl)C2CCC2)c1=O
InChIInChI=1S/C14H22ClN3O/c1-11(2)17-10-8-16-13(14(17)19)18(9-4-7-15)12-5-3-6-12/h8,10-12H,3-7,9H2,1-2H3
InChIKeyKGWPFHQJJBHYJQ-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.81
Rot. Bonds6

About 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one

3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 102871485) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID102871485
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N(CCCCl)C2CCC2)c1=O
InChIInChI=1S/C14H22ClN3O/c1-11(2)17-10-8-16-13(14(17)19)18(9-4-7-15)12-5-3-6-12/h8,10-12H,3-7,9H2,1-2H3
InChIKeyKGWPFHQJJBHYJQ-UHFFFAOYSA-N
XLogP2.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloroethyl(cyclobutyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 102871723
3-[2-chloroethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 63388884
3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
CID 55184433
3-[(4-aminocyclohexyl)-ethylamino]-1-propan-2-ylpyrazin-2-one
CID 79112198
3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one
CID 107490116
3-[cyclobutyl(3-hydroxypropyl)amino]-1-propylpyrazin-2-one
CID 102868566
3-[2-bromoethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 80668768
3-[2-chloroethyl(cyclobutyl)amino]-1H-pyrazin-2-one
CID 102871693
N-(3-chloropropyl)-N-cyclobutylpyrimidin-2-amine
CID 102871366
3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one
CID 114571335
3-[5-aminopentyl(methyl)amino]-1-propan-2-ylpyrazin-2-one
CID 107206954
3-[2-[cyclopropyl(methyl)amino]ethylamino]-1-propan-2-ylpyrazin-2-one
CID 62978693

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one (CID 102871485) is 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(N(CCCCl)C2CCC2)c1=O.
What is the InChIKey of 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is KGWPFHQJJBHYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-11(2)17-10-8-16-13(14(17)19)18(9-4-7-15)12-5-3-6-12/h8,10-12H,3-7,9H2,1-2H3.
What are the key properties of 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one?
3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 283.80 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 102871485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).