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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).