3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione

C14H15Cl3N2O2 — CID 64962082

IUPAC3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)C1=O
InChIInChI=1S/C14H15Cl3N2O2/c1-7(2)3-11-14(21)19(6-13(20)18-11)12-5-9(16)8(15)4-10(12)17/h4-5,7,11H,3,6H2,1-2H3,(H,18,20)
InChIKeyKHMJVVHIHXWKBD-UHFFFAOYSA-N
MW349.65 g/mol
LogP3.52
Rot. Bonds3

About 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione

3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione (PubChem CID 64962082) has the molecular formula C14H15Cl3N2O2 and a molecular weight of 349.65 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione
PubChem CID64962082
Molecular FormulaC14H15Cl3N2O2
Molecular Weight349.65 g/mol
Exact Mass348.02
IUPAC Name3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)C1=O
InChIInChI=1S/C14H15Cl3N2O2/c1-7(2)3-11-14(21)19(6-13(20)18-11)12-5-9(16)8(15)4-10(12)17/h4-5,7,11H,3,6H2,1-2H3,(H,18,20)
InChIKeyKHMJVVHIHXWKBD-UHFFFAOYSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64961848
1-(2,5-difluoro-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 103587706
1-(5-bromo-2,4-difluorophenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 102855290
1-(2-bromo-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64962057
3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione
CID 64961977
1-(3-bromo-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64970831
1-(3-fluoro-2-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64967241
1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64966541
1-(3-fluorophenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64956077
1-(3-bromo-5-methoxyphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 82860332
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 64969142
1-[(4-iodophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 65491574

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione (CID 64962082) is 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione is CC(C)CC1NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione?
The InChIKey is KHMJVVHIHXWKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2O2/c1-7(2)3-11-14(21)19(6-13(20)18-11)12-5-9(16)8(15)4-10(12)17/h4-5,7,11H,3,6H2,1-2H3,(H,18,20).
What are the key properties of 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione?
3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione has a molecular weight of 349.65 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione is sourced from PubChem (CID 64962082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).