1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione

C15H18ClFN2O2 — CID 102620817

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C)C(=O)N1Cc1cc(F)ccc1Cl
InChIInChI=1S/C15H18ClFN2O2/c1-4-15(3)14(21)18-9(2)13(20)19(15)8-10-7-11(17)5-6-12(10)16/h5-7,9H,4,8H2,1-3H3,(H,18,21)
InChIKeyBYYZPEJBQYYTAE-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.49
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione

1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione (PubChem CID 102620817) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
PubChem CID102620817
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C)C(=O)N1Cc1cc(F)ccc1Cl
InChIInChI=1S/C15H18ClFN2O2/c1-4-15(3)14(21)18-9(2)13(20)19(15)8-10-7-11(17)5-6-12(10)16/h5-7,9H,4,8H2,1-3H3,(H,18,21)
InChIKeyBYYZPEJBQYYTAE-UHFFFAOYSA-N
XLogP2.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64873317
6-ethyl-1-[(2-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 64874307
1-[(2-chloro-5-fluorophenyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
CID 102620919
1-[(2-chloro-5-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 102620914
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione
CID 64901100
6-ethyl-3,6-dimethyl-1-propylpiperazine-2,5-dione
CID 64874502
1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64875485
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethyl-3-methylpiperazine-2,5-dione
CID 102620935
6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
CID 113474617
1-[(2-chlorophenyl)methyl]-6-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64874325
6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione
CID 79206432
1,3-dibenzyl-6-ethyl-6-methylpiperazine-2,5-dione
CID 64902315

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione (CID 102620817) is 1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione is CCC1(C)C(=O)NC(C)C(=O)N1Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is BYYZPEJBQYYTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-4-15(3)14(21)18-9(2)13(20)19(15)8-10-7-11(17)5-6-12(10)16/h5-7,9H,4,8H2,1-3H3,(H,18,21).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione?
1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 312.77 g/mol, XLogP of 2.49, 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]-6-ethyl-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 102620817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).