3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one

C14H22ClN3O — CID 106365605

IUPAC3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NC2CCCCC2CCl)c1=O
InChIInChI=1S/C14H22ClN3O/c1-2-8-18-9-7-16-13(14(18)19)17-12-6-4-3-5-11(12)10-15/h7,9,11-12H,2-6,8,10H2,1H3,(H,16,17)
InChIKeyRGDCQRAGBNDCAX-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.86
Rot. Bonds5

About 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one

3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one (PubChem CID 106365605) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
PubChem CID106365605
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NC2CCCCC2CCl)c1=O
InChIInChI=1S/C14H22ClN3O/c1-2-8-18-9-7-16-13(14(18)19)17-12-6-4-3-5-11(12)10-15/h7,9,11-12H,2-6,8,10H2,1H3,(H,16,17)
InChIKeyRGDCQRAGBNDCAX-UHFFFAOYSA-N
XLogP2.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-aminocyclopentyl)amino]-1-propylpyrazin-2-one
CID 63252226
3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one
CID 106365711
3-[(2-methyloxolan-3-yl)amino]-1-propylpyrazin-2-one
CID 82728930
3-[(2-methylcyclohexyl)methylamino]-1-propylpyrazin-2-one
CID 62928622
1-propyl-3-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrazin-2-one
CID 103967207
3-[(2-aminocycloheptyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 63258805
3-(3-chloropropylamino)-1-propylpyrazin-2-one
CID 65030283
1-ethyl-3-[(2-methoxycyclopentyl)amino]pyrazin-2-one
CID 62928461
3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
CID 65028800
3-[[(1R,2R)-2-aminocyclohexyl]amino]-1-methylpyrazin-2-one
CID 94896988
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1-ethylpyrazin-2-one
CID 62939189
3-(5-chloropentylamino)-1-propylpyrazin-2-one
CID 107320514

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one?
The IUPAC name of 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one (CID 106365605) is 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one is CCCn1ccnc(NC2CCCCC2CCl)c1=O.
What is the InChIKey of 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one?
The InChIKey is RGDCQRAGBNDCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-2-8-18-9-7-16-13(14(18)19)17-12-6-4-3-5-11(12)10-15/h7,9,11-12H,2-6,8,10H2,1H3,(H,16,17).
What are the key properties of 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one?
3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one has a molecular weight of 283.80 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one is sourced from PubChem (CID 106365605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).