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

C12H19ClN2O2 — CID 107902012

IUPAC1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione
SMILESCCC1(CC)C(=O)NC(C)C(=O)N1C/C=C/Cl
InChIInChI=1S/C12H19ClN2O2/c1-4-12(5-2)11(17)14-9(3)10(16)15(12)8-6-7-13/h6-7,9H,4-5,8H2,1-3H3,(H,14,17)/b7-6+
InChIKeyPABVUVKJLRXEOG-VOTSOKGWSA-N
MW258.75 g/mol
LogP1.64
Rot. Bonds4

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

1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione (PubChem CID 107902012) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione
PubChem CID107902012
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione
SMILESCCC1(CC)C(=O)NC(C)C(=O)N1C/C=C/Cl
InChIInChI=1S/C12H19ClN2O2/c1-4-12(5-2)11(17)14-9(3)10(16)15(12)8-6-7-13/h6-7,9H,4-5,8H2,1-3H3,(H,14,17)/b7-6+
InChIKeyPABVUVKJLRXEOG-VOTSOKGWSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopentylmethyl)-6,6-diethyl-3-methylpiperazine-2,5-dione
CID 64873323
6,6-diethyl-1-(3-fluoropropyl)-3-methylpiperazine-2,5-dione
CID 81113601
6,6-diethyl-1-(3-ethylsulfonylpropyl)-3-methylpiperazine-2,5-dione
CID 65096559
3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione
CID 107902152
1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione
CID 107902046
6,6-diethyl-3-methyl-1-(pyrimidin-2-ylmethyl)piperazine-2,5-dione
CID 64874506
9-[(E)-3-chloroprop-2-enyl]-8,8-diethyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 107902258
6,6-diethyl-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperazine-2,5-dione
CID 112645008
6,6-diethyl-3-methyl-1-[(2-methyltetrazol-5-yl)methyl]piperazine-2,5-dione
CID 107056364
6,6-diethyl-1-[2-(3-methoxypropoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 103184637
1-[(5-bromo-2-pyridinyl)methyl]-6,6-diethyl-3-methylpiperazine-2,5-dione
CID 104812693
3-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
CID 107902215

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione (CID 107902012) is 1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione is CCC1(CC)C(=O)NC(C)C(=O)N1C/C=C/Cl.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione?
The InChIKey is PABVUVKJLRXEOG-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-4-12(5-2)11(17)14-9(3)10(16)15(12)8-6-7-13/h6-7,9H,4-5,8H2,1-3H3,(H,14,17)/b7-6+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione?
1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione has a molecular weight of 258.75 g/mol, XLogP of 1.64, 4 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]-6,6-diethyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 107902012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).