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

C14H25BrN2O2 — CID 65005928

IUPAC1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione
SMILESCCCC(CBr)(CCC)CN1CCN(C)C(=O)C1=O
InChIInChI=1S/C14H25BrN2O2/c1-4-6-14(10-15,7-5-2)11-17-9-8-16(3)12(18)13(17)19/h4-11H2,1-3H3
InChIKeyWDJRYGONQQAXKG-UHFFFAOYSA-N
MW333.27 g/mol
LogP2.27
Rot. Bonds7

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

1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione (PubChem CID 65005928) has the molecular formula C14H25BrN2O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione
PubChem CID65005928
Molecular FormulaC14H25BrN2O2
Molecular Weight333.27 g/mol
Exact Mass332.11
IUPAC Name1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione
SMILESCCCC(CBr)(CCC)CN1CCN(C)C(=O)C1=O
InChIInChI=1S/C14H25BrN2O2/c1-4-6-14(10-15,7-5-2)11-17-9-8-16(3)12(18)13(17)19/h4-11H2,1-3H3
InChIKeyWDJRYGONQQAXKG-UHFFFAOYSA-N
XLogP2.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 52.27
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-methylpiperazine-2,3-dione?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione (CID 65005928) is 1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione is CCCC(CBr)(CCC)CN1CCN(C)C(=O)C1=O.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione?
The InChIKey is WDJRYGONQQAXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O2/c1-4-6-14(10-15,7-5-2)11-17-9-8-16(3)12(18)13(17)19/h4-11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione?
1-[2-(bromomethyl)-2-propylpentyl]-4-methylpiperazine-2,3-dione has a molecular weight of 333.27 g/mol, XLogP of 2.27, 7 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-methylpiperazine-2,3-dione is sourced from PubChem (CID 65005928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).