1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione

C14H16ClFN2O2 — CID 102620935

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)CN(Cc2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-3-14(2)13(20)18(8-12(19)17-14)7-9-6-10(16)4-5-11(9)15/h4-6H,3,7-8H2,1-2H3,(H,17,19)
InChIKeyIURGEWFGEWKEJU-UHFFFAOYSA-N
MW298.74 g/mol
LogP2.11
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione

1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione (PubChem CID 102620935) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.74 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione
PubChem CID102620935
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.74 g/mol
Exact Mass298.09
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)CN(Cc2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-3-14(2)13(20)18(8-12(19)17-14)7-9-6-10(16)4-5-11(9)15/h4-6H,3,7-8H2,1-2H3,(H,17,19)
InChIKeyIURGEWFGEWKEJU-UHFFFAOYSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.74
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione
CID 64884495
3-ethyl-1-[(2-ethylphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64973584
3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 105375827
3-ethyl-3-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64882918
1-[(2-chloro-5-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 102620914
1-(2-chloro-5-fluorophenyl)-3,3-diethylpiperazine-2,5-dione
CID 107531646
1-[(2-chloro-5-fluorophenyl)methyl]-5-ethyl-2,2,5-trimethylpiperazine
CID 102620699
3-ethyl-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperazine-2,5-dione
CID 64970801
1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 102620817
3-ethyl-3-methyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione
CID 79223836
1-(2-chloro-4-methylphenyl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64962753
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 64765381

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione (CID 102620935) is 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione is CCC1(C)NC(=O)CN(Cc2cc(F)ccc2Cl)C1=O.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione?
The InChIKey is IURGEWFGEWKEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-3-14(2)13(20)18(8-12(19)17-14)7-9-6-10(16)4-5-11(9)15/h4-6H,3,7-8H2,1-2H3,(H,17,19).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione?
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione has a molecular weight of 298.74 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 102620935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).