3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione

C14H22Cl4N2O2 — CID 73175243

IUPAC3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione
SMILESCC(CC1C(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1C)C(Cl)Cl
InChIInChI=1S/C14H22Cl4N2O2/c1-7(11(15)16)5-9-13(21)20(4)10(14(22)19(9)3)6-8(2)12(17)18/h7-12H,5-6H2,1-4H3
InChIKeyVRQZGAPBWYEDHZ-UHFFFAOYSA-N
MW392.15 g/mol
LogP3.31
Rot. Bonds6

About 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione

3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione (PubChem CID 73175243) has the molecular formula C14H22Cl4N2O2 and a molecular weight of 392.15 g/mol. Its IUPAC name is 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione
PubChem CID73175243
Molecular FormulaC14H22Cl4N2O2
Molecular Weight392.15 g/mol
Exact Mass390.04
IUPAC Name3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione
SMILESCC(CC1C(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1C)C(Cl)Cl
InChIInChI=1S/C14H22Cl4N2O2/c1-7(11(15)16)5-9-13(21)20(4)10(14(22)19(9)3)6-8(2)12(17)18/h7-12H,5-6H2,1-4H3
InChIKeyVRQZGAPBWYEDHZ-UHFFFAOYSA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
3-(2,3-dimethylbutyl)-1,4-dimethyl-6-(3-methylbutyl)piperazine-2,5-dione
CID 90902073
(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
3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 75097039
(3S,6S,9S,12S,15S,18S,21R,24S)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 162892970
(3S,6S,9S,12S,15S)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25112188
(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

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione?
The IUPAC name of 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione (CID 73175243) is 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione is CC(CC1C(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1C)C(Cl)Cl.
What is the InChIKey of 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione?
The InChIKey is VRQZGAPBWYEDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl4N2O2/c1-7(11(15)16)5-9-13(21)20(4)10(14(22)19(9)3)6-8(2)12(17)18/h7-12H,5-6H2,1-4H3.
What are the key properties of 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione?
3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione has a molecular weight of 392.15 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 73175243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).