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

C14H22ClN3O — CID 65028800

IUPAC3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NC2(CCl)CCCCC2)c1=O
InChIInChI=1S/C14H22ClN3O/c1-2-9-18-10-8-16-12(13(18)19)17-14(11-15)6-4-3-5-7-14/h8,10H,2-7,9,11H2,1H3,(H,16,17)
InChIKeyYUJAYBQYYUQMLB-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.01
Rot. Bonds5

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

3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one (PubChem CID 65028800) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
PubChem CID65028800
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NC2(CCl)CCCCC2)c1=O
InChIInChI=1S/C14H22ClN3O/c1-2-9-18-10-8-16-12(13(18)19)17-14(11-15)6-4-3-5-7-14/h8,10H,2-7,9,11H2,1H3,(H,16,17)
InChIKeyYUJAYBQYYUQMLB-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one
CID 65028801
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1-propylpyrazin-2-one
CID 62928639
3-[[1-(aminomethyl)-3-methylcyclohexyl]amino]-1-propylpyrazin-2-one
CID 63761629
3-[(1-methylcyclopentyl)methylamino]-1-propylpyrazin-2-one
CID 63830300
3-[[1-(hydroxymethyl)cyclohexyl]amino]-1-methylpyrazin-2-one
CID 62940974
3-(3-chloropropylamino)-1-propylpyrazin-2-one
CID 65030283
3-(5-chloropentylamino)-1-propylpyrazin-2-one
CID 107320514
3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
CID 106365605
3-[(1,4-dimethylpiperidin-4-yl)methylamino]-1-propylpyrazin-2-one
CID 107164468
1-propyl-3-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrazin-2-one
CID 103967207
3-[[1-(hydroxymethyl)cyclopentyl]amino]-1-propan-2-ylpyrazin-2-one
CID 55155845
3-[(2-aminocyclopentyl)amino]-1-propylpyrazin-2-one
CID 63252226

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one?
The IUPAC name of 3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one (CID 65028800) is 3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one is CCCn1ccnc(NC2(CCl)CCCCC2)c1=O.
What is the InChIKey of 3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one?
The InChIKey is YUJAYBQYYUQMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-2-9-18-10-8-16-12(13(18)19)17-14(11-15)6-4-3-5-7-14/h8,10H,2-7,9,11H2,1H3,(H,16,17).
What are the key properties of 3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one?
3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one has a molecular weight of 283.80 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one is sourced from PubChem (CID 65028800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).