1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione

C14H23ClN2O2 — CID 107902225

IUPAC1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(CC(C)C)N(C/C=C/Cl)C1=O
InChIInChI=1S/C14H23ClN2O2/c1-5-14(4)13(19)17(8-6-7-15)11(9-10(2)3)12(18)16-14/h6-7,10-11H,5,8-9H2,1-4H3,(H,16,18)/b7-6+
InChIKeyPCRSTLKRSIQHCM-VOTSOKGWSA-N
MW286.80 g/mol
LogP2.28
Rot. Bonds5

About 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione

1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 107902225) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID107902225
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(CC(C)C)N(C/C=C/Cl)C1=O
InChIInChI=1S/C14H23ClN2O2/c1-5-14(4)13(19)17(8-6-7-15)11(9-10(2)3)12(18)16-14/h6-7,10-11H,5,8-9H2,1-4H3,(H,16,18)/b7-6+
InChIKeyPCRSTLKRSIQHCM-VOTSOKGWSA-N
XLogP2.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione (CID 107902225) is 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione is CCC1(C)NC(=O)C(CC(C)C)N(C/C=C/Cl)C1=O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is PCRSTLKRSIQHCM-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H23ClN2O2/c1-5-14(4)13(19)17(8-6-7-15)11(9-10(2)3)12(18)16-14/h6-7,10-11H,5,8-9H2,1-4H3,(H,16,18)/b7-6+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione?
1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 286.80 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 107902225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).