N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide

C16H19ClFN3O3 — CID 46490768

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide
SMILESCCN1CCN(CC(=O)N(C)Cc2c(F)cccc2Cl)C(=O)C1=O
InChIInChI=1S/C16H19ClFN3O3/c1-3-20-7-8-21(16(24)15(20)23)10-14(22)19(2)9-11-12(17)5-4-6-13(11)18/h4-6H,3,7-10H2,1-2H3
InChIKeyQMTSRXIHMUPJRY-UHFFFAOYSA-N
MW355.80 g/mol
LogP1.13
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide (PubChem CID 46490768) has the molecular formula C16H19ClFN3O3 and a molecular weight of 355.80 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide
PubChem CID46490768
Molecular FormulaC16H19ClFN3O3
Molecular Weight355.80 g/mol
Exact Mass355.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide
SMILESCCN1CCN(CC(=O)N(C)Cc2c(F)cccc2Cl)C(=O)C1=O
InChIInChI=1S/C16H19ClFN3O3/c1-3-20-7-8-21(16(24)15(20)23)10-14(22)19(2)9-11-12(17)5-4-6-13(11)18/h4-6H,3,7-10H2,1-2H3
InChIKeyQMTSRXIHMUPJRY-UHFFFAOYSA-N
XLogP1.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-methylacetamide
CID 55461829
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
2-[4-(acetamidomethyl)piperidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 55739343
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919099
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 119682892
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide
CID 43470580
2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
CID 31692312
N-[(2-chlorophenyl)methyl]-N-ethyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 60546030
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119682888
N-[(2-chloro-6-fluorophenyl)methyl]-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 30278857
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 120773885
N-[(2-chloro-6-fluorophenyl)methyl]-5-hydroxy-N-methylpentanamide
CID 79199252

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide (CID 46490768) is N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide is CCN1CCN(CC(=O)N(C)Cc2c(F)cccc2Cl)C(=O)C1=O.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide?
The InChIKey is QMTSRXIHMUPJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O3/c1-3-20-7-8-21(16(24)15(20)23)10-14(22)19(2)9-11-12(17)5-4-6-13(11)18/h4-6H,3,7-10H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide has a molecular weight of 355.80 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide is sourced from PubChem (CID 46490768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).