1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione

C14H23BrN2O2 — CID 65001980

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC2(CBr)CCCCC2)C(=O)C1=O
InChIInChI=1S/C14H23BrN2O2/c1-2-16-8-9-17(13(19)12(16)18)11-14(10-15)6-4-3-5-7-14/h2-11H2,1H3
InChIKeyLWKGOWCJTDXGQZ-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.02
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione

1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione (PubChem CID 65001980) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione
PubChem CID65001980
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC2(CBr)CCCCC2)C(=O)C1=O
InChIInChI=1S/C14H23BrN2O2/c1-2-16-8-9-17(13(19)12(16)18)11-14(10-15)6-4-3-5-7-14/h2-11H2,1H3
InChIKeyLWKGOWCJTDXGQZ-UHFFFAOYSA-N
XLogP2.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione (CID 65001980) is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(CC2(CBr)CCCCC2)C(=O)C1=O.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is LWKGOWCJTDXGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-2-16-8-9-17(13(19)12(16)18)11-14(10-15)6-4-3-5-7-14/h2-11H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione?
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 331.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 65001980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).