ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

C24H29FN2O4 — CID 22264350

IUPACethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C24H29FN2O4/c1-4-30-24(29)21-7-5-6-8-22(21)31-16-23(28)27-14-17(2)26(13-18(27)3)15-19-9-11-20(25)12-10-19/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyRIFLPADYOFJYRC-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.50
Rot. Bonds7

About ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 22264350) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID22264350
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nameethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C24H29FN2O4/c1-4-30-24(29)21-7-5-6-8-22(21)31-16-23(28)27-14-17(2)26(13-18(27)3)15-19-9-11-20(25)12-10-19/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyRIFLPADYOFJYRC-UHFFFAOYSA-N
XLogP3.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

1-[4-(2,3-Dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072048
7-fluoro-4-oxo-N-(1-((2-oxo-2H-chromen-7-yl)methyl)piperidin-4-yl)-4H-chromene-2-carboxamide
CID 11583193
4-(2-(2-((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)-4-oxobutanoic acid
CID 44431529
3-(4-Benzoylpiperazine-1-carbonyl)coumarin
CID 1143426
2-[(3-{[4-(2-Phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)methoxy]benzamide
CID 11670314
2-[(4-Fluoro-3-{[4-(2-phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)methoxy]benzamide
CID 25218488
2-[2-(3-{[4-(2-Phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)ethoxy]benzamide
CID 25218493
2-[2-(4-Fluoro-3-{[4-(2-phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)ethoxy]benzamide
CID 25218494
5-Fluoro-2-[(4-fluoro-3-{[4-(2-phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)methoxy]benzamide
CID 25218501
2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6-fluoro-N-methylbenzamide
CID 44968179
1-(2-Fluorobenzoyl)-4-(phenoxyacetyl)piperazine
CID 695010
1-[4-(2-Methoxy-benzoyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 787279

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (CID 22264350) is ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is RIFLPADYOFJYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-4-30-24(29)21-7-5-6-8-22(21)31-16-23(28)27-14-17(2)26(13-18(27)3)15-19-9-11-20(25)12-10-19/h5-12,17-18H,4,13-16H2,1-3H3.
What are the key properties of ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 428.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 22264350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).