2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C20H24FN3O2 — CID 18096733

IUPAC2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CNc3ccc(F)cc3C)CC2)cc1
InChIInChI=1S/C20H24FN3O2/c1-15-13-16(21)3-8-19(15)22-14-20(25)24-11-9-23(10-12-24)17-4-6-18(26-2)7-5-17/h3-8,13,22H,9-12,14H2,1-2H3
InChIKeyHKTAEBFESPXULK-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.90
Rot. Bonds5

About 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 18096733) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID18096733
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CNc3ccc(F)cc3C)CC2)cc1
InChIInChI=1S/C20H24FN3O2/c1-15-13-16(21)3-8-19(15)22-14-20(25)24-11-9-23(10-12-24)17-4-6-18(26-2)7-5-17/h3-8,13,22H,9-12,14H2,1-2H3
InChIKeyHKTAEBFESPXULK-UHFFFAOYSA-N
XLogP2.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 37479293
N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108952804
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55437017
N-ethyl-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylbenzamide
CID 55897738
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-(3-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112996017
2-(3,5-difluoro-4-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 56502976
N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide
CID 52703669
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
CID 8593616
N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 56514662
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone
CID 43048407

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 18096733) is 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CNc3ccc(F)cc3C)CC2)cc1.
What is the InChIKey of 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is HKTAEBFESPXULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-15-13-16(21)3-8-19(15)22-14-20(25)24-11-9-23(10-12-24)17-4-6-18(26-2)7-5-17/h3-8,13,22H,9-12,14H2,1-2H3.
What are the key properties of 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 357.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 18096733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).