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

C12H19ClN2O2 — CID 107902008

IUPAC6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione
SMILESCCC(C)C1C(=O)NC(C)C(=O)N1C/C=C/Cl
InChIInChI=1S/C12H19ClN2O2/c1-4-8(2)10-11(16)14-9(3)12(17)15(10)7-5-6-13/h5-6,8-10H,4,7H2,1-3H3,(H,14,16)/b6-5+
InChIKeyGNKYODINCPIZLY-AATRIKPKSA-N
MW258.75 g/mol
LogP1.50
Rot. Bonds4

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

6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione (PubChem CID 107902008) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione
PubChem CID107902008
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione
SMILESCCC(C)C1C(=O)NC(C)C(=O)N1C/C=C/Cl
InChIInChI=1S/C12H19ClN2O2/c1-4-8(2)10-11(16)14-9(3)12(17)15(10)7-5-6-13/h5-6,8-10H,4,7H2,1-3H3,(H,14,16)/b6-5+
InChIKeyGNKYODINCPIZLY-AATRIKPKSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione
CID 107902198
6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-propan-2-ylpiperazine-2,5-dione
CID 107902058
1-[(E)-3-chloroprop-2-enyl]-3-methyl-6-propylpiperazine-2,5-dione
CID 107902004
6-butan-2-yl-1-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 64872717
6-butan-2-yl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627618
6-butan-2-yl-3-methyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 64873895
1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione
CID 64872913
1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 107901996
1-[(3-bromothiophen-2-yl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione
CID 64872716
1-(3-chloro-2-methylprop-2-enyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 106440619
3-methyl-1-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64872902
1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione
CID 107902012

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of 6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione (CID 107902008) is 6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for 6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione is CCC(C)C1C(=O)NC(C)C(=O)N1C/C=C/Cl.
What is the InChIKey of 6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione?
The InChIKey is GNKYODINCPIZLY-AATRIKPKSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-4-8(2)10-11(16)14-9(3)12(17)15(10)7-5-6-13/h5-6,8-10H,4,7H2,1-3H3,(H,14,16)/b6-5+.
What are the key properties of 6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione?
6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione has a molecular weight of 258.75 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 107902008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).