2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C24H30ClFN4O2 — CID 46807626

IUPAC2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCN(Cc4c(F)cccc4Cl)CC3)CC2)cc1
InChIInChI=1S/C24H30ClFN4O2/c1-32-20-7-5-19(6-8-20)29-13-15-30(16-14-29)24(31)18-28-11-9-27(10-12-28)17-21-22(25)3-2-4-23(21)26/h2-8H,9-18H2,1H3
InChIKeyXEEWYEQACVKPMQ-UHFFFAOYSA-N
MW460.98 g/mol
LogP2.95
Rot. Bonds6

About 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 46807626) has the molecular formula C24H30ClFN4O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID46807626
Molecular FormulaC24H30ClFN4O2
Molecular Weight460.98 g/mol
Exact Mass460.20
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCN(Cc4c(F)cccc4Cl)CC3)CC2)cc1
InChIInChI=1S/C24H30ClFN4O2/c1-32-20-7-5-19(6-8-20)29-13-15-30(16-14-29)24(31)18-28-11-9-27(10-12-28)17-21-22(25)3-2-4-23(21)26/h2-8H,9-18H2,1H3
InChIKeyXEEWYEQACVKPMQ-UHFFFAOYSA-N
XLogP2.95
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 25355230
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 18208594
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 34932262
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55591824
2-(4-fluorophenyl)-1-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37404624
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126014173
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]piperazine-1-carbaldehyde
CID 108995948
2-(2-chloro-6-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8779418
1-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55411668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 46807626) is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CN3CCN(Cc4c(F)cccc4Cl)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is XEEWYEQACVKPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O2/c1-32-20-7-5-19(6-8-20)29-13-15-30(16-14-29)24(31)18-28-11-9-27(10-12-28)17-21-22(25)3-2-4-23(21)26/h2-8H,9-18H2,1H3.
What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 460.98 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46807626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).