3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

C14H22ClN3O — CID 55184247

IUPAC3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCCC(CCl)C2)c1=O
InChIInChI=1S/C14H22ClN3O/c1-11(2)9-18-7-5-16-13(14(18)19)17-6-3-4-12(8-15)10-17/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyXBUGHKGEQVYFQA-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.35
Rot. Bonds4

About 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 55184247) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID55184247
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCCC(CCl)C2)c1=O
InChIInChI=1S/C14H22ClN3O/c1-11(2)9-18-7-5-16-13(14(18)19)17-6-3-4-12(8-15)10-17/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyXBUGHKGEQVYFQA-UHFFFAOYSA-N
XLogP2.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.35
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-[3-(1-aminoethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 63853331
3-[3-[1-(methylamino)ethyl]piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 63852836
methyl 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylate
CID 115538473
1-ethyl-3-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]pyrazin-2-one
CID 62929242
3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 63392127
3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one
CID 63390246
3-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methylpropyl)pyrazin-2-one
CID 107407490
3-(3-chloropiperidin-1-yl)-1-ethylpyrazin-2-one
CID 63392087
[1-[1-(2-methylpropyl)imidazol-2-yl]piperidin-3-yl]methanamine
CID 106552345
4-methyl-1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]pyrrolidine-3-carboxylic acid
CID 63721569
3-[(3R)-3-aminopiperidin-1-yl]-1-propylpyrazin-2-one
CID 102986648
3-[4-(2-hydroxyethoxy)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 82685587

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (CID 55184247) is 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(N2CCCC(CCl)C2)c1=O.
What is the InChIKey of 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is XBUGHKGEQVYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-11(2)9-18-7-5-16-13(14(18)19)17-6-3-4-12(8-15)10-17/h5,7,11-12H,3-4,6,8-10H2,1-2H3.
What are the key properties of 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 283.80 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 55184247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).