3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one

C14H22BrN3O — CID 106838619

IUPAC3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N2CCC(C(C)Br)CC2)c1=O
InChIInChI=1S/C14H22BrN3O/c1-3-7-18-10-6-16-13(14(18)19)17-8-4-12(5-9-17)11(2)15/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyNUNMAHLJVQJWFN-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.65
Rot. Bonds4

About 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one

3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one (PubChem CID 106838619) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one
PubChem CID106838619
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N2CCC(C(C)Br)CC2)c1=O
InChIInChI=1S/C14H22BrN3O/c1-3-7-18-10-6-16-13(14(18)19)17-8-4-12(5-9-17)11(2)15/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyNUNMAHLJVQJWFN-UHFFFAOYSA-N
XLogP2.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.65
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-(4-aminopiperidin-1-yl)-1-propylpyrazin-2-one
CID 62939071
3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one
CID 80680208
3-piperazin-1-yl-1-propylpyrazin-2-one
CID 62938367
3-[4-(1-aminopropan-2-yl)piperazin-1-yl]-1-propylpyrazin-2-one
CID 63339249
3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one
CID 82701749
3-(4-amino-3-ethylpiperidin-1-yl)-1-propylpyrazin-2-one
CID 81459890
3-[(3R)-3-aminopiperidin-1-yl]-1-propylpyrazin-2-one
CID 102986648
4-(1-bromoethyl)-1-(1-ethylimidazol-2-yl)piperidine
CID 106838681
3-[4-(1-aminoethyl)piperidin-1-yl]-1-methylpyrazin-2-one
CID 63596080
3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one
CID 106838734
1-ethyl-3-[4-(methylamino)piperidin-1-yl]pyrazin-2-one
CID 62939421
2-[1-(3-oxo-4-propylpyrazin-2-yl)azetidin-3-yl]acetic acid
CID 64618257

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one?
The IUPAC name of 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one (CID 106838619) is 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one is CCCn1ccnc(N2CCC(C(C)Br)CC2)c1=O.
What is the InChIKey of 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one?
The InChIKey is NUNMAHLJVQJWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-3-7-18-10-6-16-13(14(18)19)17-8-4-12(5-9-17)11(2)15/h6,10-12H,3-5,7-9H2,1-2H3.
What are the key properties of 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one?
3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one has a molecular weight of 328.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one is sourced from PubChem (CID 106838619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).