2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C20H23ClFN3O — CID 109002242

IUPAC2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)c(NCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClFN3O/c1-14-11-15(2)20(18(21)12-14)23-13-19(26)25-9-7-24(8-10-25)17-5-3-16(22)4-6-17/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyYYCIMPIIWGDGCX-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.86
Rot. Bonds4

About 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 109002242) has the molecular formula C20H23ClFN3O and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID109002242
Molecular FormulaC20H23ClFN3O
Molecular Weight375.88 g/mol
Exact Mass375.15
IUPAC Name2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)c(NCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClFN3O/c1-14-11-15(2)20(18(21)12-14)23-13-19(26)25-9-7-24(8-10-25)17-5-3-16(22)4-6-17/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyYYCIMPIIWGDGCX-UHFFFAOYSA-N
XLogP3.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027257
ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate
CID 109003879
2-(3,4-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002268
2-(2,5-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002270
2-(2-ethyl-6-methylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 56503227
N-(2-chloro-4,6-dimethylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113392
ethane;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methylhydrazinyl)ethanone
CID 142843333
2-(3,5-difluoro-4-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 56502976
N-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949502
2,5-dichloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 1006558
2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18096733
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 109002242) is 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is Cc1cc(C)c(NCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is YYCIMPIIWGDGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O/c1-14-11-15(2)20(18(21)12-14)23-13-19(26)25-9-7-24(8-10-25)17-5-3-16(22)4-6-17/h3-6,11-12,23H,7-10,13H2,1-2H3.
What are the key properties of 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 375.88 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 109002242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).