3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione

C15H25ClN2O2 — CID 107902198

IUPAC3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C(C)CC)N(C/C=C/Cl)C1=O
InChIInChI=1S/C15H25ClN2O2/c1-5-10(3)12-15(20)18(9-7-8-16)13(11(4)6-2)14(19)17-12/h7-8,10-13H,5-6,9H2,1-4H3,(H,17,19)/b8-7+
InChIKeyWURGJKLEEDQTOQ-BQYQJAHWSA-N
MW300.83 g/mol
LogP2.53
Rot. Bonds6

About 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione

3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione (PubChem CID 107902198) has the molecular formula C15H25ClN2O2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione
PubChem CID107902198
Molecular FormulaC15H25ClN2O2
Molecular Weight300.83 g/mol
Exact Mass300.16
IUPAC Name3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C(C)CC)N(C/C=C/Cl)C1=O
InChIInChI=1S/C15H25ClN2O2/c1-5-10(3)12-15(20)18(9-7-8-16)13(11(4)6-2)14(19)17-12/h7-8,10-13H,5-6,9H2,1-4H3,(H,17,19)/b8-7+
InChIKeyWURGJKLEEDQTOQ-BQYQJAHWSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-propan-2-ylpiperazine-2,5-dione
CID 107902058
6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione
CID 107902008
3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione
CID 114013986
1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 107901996
6-butan-2-yl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)piperazine-2,5-dione
CID 64872817
3-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
CID 107902215
3-butan-2-yl-1-(2,2-dimethylbutyl)-6-propan-2-ylpiperazine-2,5-dione
CID 103465503
3-butan-2-yl-1-(2-methoxy-2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 104766455
6-butan-2-yl-3-propan-2-yl-1-(2-propan-2-yloxyethyl)piperazine-2,5-dione
CID 64873399
(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-6-propylpiperazine-2,5-dione
CID 106440709
6-butan-2-yl-1-(3-ethoxypropyl)-3-propan-2-ylpiperazine-2,5-dione
CID 65178143

Frequently Asked Questions

What is the IUPAC name of 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione?
The IUPAC name of 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione (CID 107902198) is 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione.
What is the SMILES notation for 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione?
The canonical SMILES for 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione is CCC(C)C1NC(=O)C(C(C)CC)N(C/C=C/Cl)C1=O.
What is the InChIKey of 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione?
The InChIKey is WURGJKLEEDQTOQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H25ClN2O2/c1-5-10(3)12-15(20)18(9-7-8-16)13(11(4)6-2)14(19)17-12/h7-8,10-13H,5-6,9H2,1-4H3,(H,17,19)/b8-7+.
What are the key properties of 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione?
3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione has a molecular weight of 300.83 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione is sourced from PubChem (CID 107902198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).