3-benzyl-1-hex-5-ynylpiperazine-2,5-dione

C17H20N2O2 — CID 106210867

IUPAC3-benzyl-1-hex-5-ynylpiperazine-2,5-dione
SMILESC#CCCCCN1CC(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C17H20N2O2/c1-2-3-4-8-11-19-13-16(20)18-15(17(19)21)12-14-9-6-5-7-10-14/h1,5-7,9-10,15H,3-4,8,11-13H2,(H,18,20)
InChIKeyUGIVEHQKCHXKKF-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.36
Rot. Bonds6

About 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione

3-benzyl-1-hex-5-ynylpiperazine-2,5-dione (PubChem CID 106210867) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-1-hex-5-ynylpiperazine-2,5-dione
PubChem CID106210867
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-benzyl-1-hex-5-ynylpiperazine-2,5-dione
SMILESC#CCCCCN1CC(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C17H20N2O2/c1-2-3-4-8-11-19-13-16(20)18-15(17(19)21)12-14-9-6-5-7-10-14/h1,5-7,9-10,15H,3-4,8,11-13H2,(H,18,20)
InChIKeyUGIVEHQKCHXKKF-UHFFFAOYSA-N
XLogP1.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-pentyl-1,4-diazepane-2,5-dione
CID 64881775
trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 171118547
1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59324773
3-benzyl-1-cyclobutylpiperazine-2,5-dione
CID 64969345
3-benzyl-1-(1-methylpyrazol-3-yl)piperazine-2,5-dione
CID 79781955
3-benzyl-1-(cyclopropylmethyl)-1,4-diazepane-2,5-dione
CID 64881777
3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione
CID 64881776
(3S)-1-benzyl-3-(naphthalen-1-ylmethyl)piperazine-2,5-dione
CID 66825008
5-benzyl-3-[4-(dimethylamino)butyl]imidazolidin-4-one
CID 83246662
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721
3-phenyl-1-prop-2-ynylpiperazine-2,5-dione
CID 64963692
1-benzyl-3-(2,2,2-trifluoroethyl)piperazine-2,5-dione
CID 146160440

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione?
The IUPAC name of 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione (CID 106210867) is 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione.
What is the SMILES notation for 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione?
The canonical SMILES for 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione is C#CCCCCN1CC(=O)NC(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione?
The InChIKey is UGIVEHQKCHXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-3-4-8-11-19-13-16(20)18-15(17(19)21)12-14-9-6-5-7-10-14/h1,5-7,9-10,15H,3-4,8,11-13H2,(H,18,20).
What are the key properties of 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione?
3-benzyl-1-hex-5-ynylpiperazine-2,5-dione has a molecular weight of 284.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-hex-5-ynylpiperazine-2,5-dione is sourced from PubChem (CID 106210867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).