1-hexan-3-yl-6-phenylpiperazine-2,5-dione

C16H22N2O2 — CID 64969117

IUPAC1-hexan-3-yl-6-phenylpiperazine-2,5-dione
SMILESCCCC(CC)N1C(=O)CNC(=O)C1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-8-13(4-2)18-14(19)11-17-16(20)15(18)12-9-6-5-7-10-12/h5-7,9-10,13,15H,3-4,8,11H2,1-2H3,(H,17,20)
InChIKeyMRENJRNWUTUNQK-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.26
Rot. Bonds5

About 1-hexan-3-yl-6-phenylpiperazine-2,5-dione

1-hexan-3-yl-6-phenylpiperazine-2,5-dione (PubChem CID 64969117) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-hexan-3-yl-6-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-hexan-3-yl-6-phenylpiperazine-2,5-dione
PubChem CID64969117
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-hexan-3-yl-6-phenylpiperazine-2,5-dione
SMILESCCCC(CC)N1C(=O)CNC(=O)C1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-8-13(4-2)18-14(19)11-17-16(20)15(18)12-9-6-5-7-10-12/h5-7,9-10,13,15H,3-4,8,11H2,1-2H3,(H,17,20)
InChIKeyMRENJRNWUTUNQK-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yl-6-phenylpiperazine-2,5-dione?
The IUPAC name of 1-hexan-3-yl-6-phenylpiperazine-2,5-dione (CID 64969117) is 1-hexan-3-yl-6-phenylpiperazine-2,5-dione.
What is the SMILES notation for 1-hexan-3-yl-6-phenylpiperazine-2,5-dione?
The canonical SMILES for 1-hexan-3-yl-6-phenylpiperazine-2,5-dione is CCCC(CC)N1C(=O)CNC(=O)C1c1ccccc1.
What is the InChIKey of 1-hexan-3-yl-6-phenylpiperazine-2,5-dione?
The InChIKey is MRENJRNWUTUNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-8-13(4-2)18-14(19)11-17-16(20)15(18)12-9-6-5-7-10-12/h5-7,9-10,13,15H,3-4,8,11H2,1-2H3,(H,17,20).
What are the key properties of 1-hexan-3-yl-6-phenylpiperazine-2,5-dione?
1-hexan-3-yl-6-phenylpiperazine-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-6-phenylpiperazine-2,5-dione is sourced from PubChem (CID 64969117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).