3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione

C14H19Cl5N2O2 — CID 75097039

IUPAC3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
SMILESCC(C=C1C(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl
InChIInChI=1S/C14H19Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h5,7-8,10-11H,6H2,1-4H3
InChIKeyVNDCRMHOOMVIFT-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.01
Rot. Bonds4

About 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione

3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione (PubChem CID 75097039) has the molecular formula C14H19Cl5N2O2 and a molecular weight of 424.58 g/mol. Its IUPAC name is 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
PubChem CID75097039
Molecular FormulaC14H19Cl5N2O2
Molecular Weight424.58 g/mol
Exact Mass421.99
IUPAC Name3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
SMILESCC(C=C1C(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl
InChIInChI=1S/C14H19Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h5,7-8,10-11H,6H2,1-4H3
InChIKeyVNDCRMHOOMVIFT-UHFFFAOYSA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S,6Z)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
CID 135840158
(6Z)-3-[(2S)-3,3-dichloro-2-methylpropyl]-6-[(2S)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
CID 45140277
3-(3,3-dichloro-2-methylpropyl)-6-(3,3-dichloro-2-methylpropylidene)-1,4-dimethylpiperazine-2,5-dione
CID 73192482
(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
CID 135574497
(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2S)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
CID 10760689
(3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
CID 10598334
(3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 143943105
(3R,6R)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2R)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
CID 162936985
bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 158548096
3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione
CID 73175243
(3S,6E)-3-(3-chloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;(3Z,6E)-1,4-dimethyl-3-(2-methylpropylidene)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione;tris((6Z)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione);(6E)-1,4-dimethyl-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione;(6E)-3-[(2R)-3-hydroxy-2-methylpropyl]-1,4-dimethyl-6-(2-methylpropylidene)piperazine-2,5-dione;methane;(6E)-1-methyl-3-(2-methylpropyl)-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
CID 159415262
(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 68519887

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione (CID 75097039) is 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione is CC(C=C1C(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl.
What is the InChIKey of 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
The InChIKey is VNDCRMHOOMVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h5,7-8,10-11H,6H2,1-4H3.
What are the key properties of 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione has a molecular weight of 424.58 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 75097039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).