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

C15H27BrN2O2 — CID 65005925

IUPAC1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione
SMILESCCCC(CBr)(CCC)CN1CCN(CC)C(=O)C1=O
InChIInChI=1S/C15H27BrN2O2/c1-4-7-15(11-16,8-5-2)12-18-10-9-17(6-3)13(19)14(18)20/h4-12H2,1-3H3
InChIKeyLTVAUIWUMCBQGZ-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.66
Rot. Bonds8

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

1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione (PubChem CID 65005925) has the molecular formula C15H27BrN2O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione
PubChem CID65005925
Molecular FormulaC15H27BrN2O2
Molecular Weight347.30 g/mol
Exact Mass346.13
IUPAC Name1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione
SMILESCCCC(CBr)(CCC)CN1CCN(CC)C(=O)C1=O
InChIInChI=1S/C15H27BrN2O2/c1-4-7-15(11-16,8-5-2)12-18-10-9-17(6-3)13(19)14(18)20/h4-12H2,1-3H3
InChIKeyLTVAUIWUMCBQGZ-UHFFFAOYSA-N
XLogP2.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.66
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-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione (CID 65005925) is 1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione is CCCC(CBr)(CCC)CN1CCN(CC)C(=O)C1=O.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is LTVAUIWUMCBQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN2O2/c1-4-7-15(11-16,8-5-2)12-18-10-9-17(6-3)13(19)14(18)20/h4-12H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione?
1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 347.30 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 65005925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).