(3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione

C19H22N2O3 — CID 144921221

IUPAC(3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione
SMILESC=C/C=C(\C=C)COC[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C19H22N2O3/c1-3-8-15(4-2)13-24-14-17-19(23)21(12-18(22)20-17)11-16-9-6-5-7-10-16/h3-10,17H,1-2,11-14H2,(H,20,22)/b15-8+/t17-/m0/s1
InChIKeyFDZKGNCWJVDYQR-BXUGYJKXSA-N
MW326.40 g/mol
LogP1.83
Rot. Bonds8

About (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione

(3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione (PubChem CID 144921221) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione
PubChem CID144921221
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione
SMILESC=C/C=C(\C=C)COC[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C19H22N2O3/c1-3-8-15(4-2)13-24-14-17-19(23)21(12-18(22)20-17)11-16-9-6-5-7-10-16/h3-10,17H,1-2,11-14H2,(H,20,22)/b15-8+/t17-/m0/s1
InChIKeyFDZKGNCWJVDYQR-BXUGYJKXSA-N
XLogP1.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione with MolForge

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Related Compounds

1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59324773
benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate
CID 123664935
1-benzyl-3-(2-methoxyethyl)piperazine-2,5-dione
CID 20794518
1-benzyl-3-(2,2,2-trifluoroethyl)piperazine-2,5-dione
CID 146160440
1-benzyl-3-phenylpiperazine-2,5-dione
CID 20794522
(3S)-1-benzyl-3-(naphthalen-1-ylmethyl)piperazine-2,5-dione
CID 66825008
(3S)-1-benzyl-3-(2-methylpropyl)piperazine;(3S)-1-benzyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 162087716
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
1-[(4-chlorophenyl)methyl]-3-ethylpiperazine-2,5-dione
CID 64879991
4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid
CID 68989843
1-[(4-chlorophenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64880938
1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate
CID 143213528

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione (CID 144921221) is (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione is C=C/C=C(\C=C)COC[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione?
The InChIKey is FDZKGNCWJVDYQR-BXUGYJKXSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-8-15(4-2)13-24-14-17-19(23)21(12-18(22)20-17)11-16-9-6-5-7-10-16/h3-10,17H,1-2,11-14H2,(H,20,22)/b15-8+/t17-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione?
(3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione has a molecular weight of 326.40 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione is sourced from PubChem (CID 144921221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).