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

C23H27FN2O4 — CID 22264354

IUPACmethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C23H27FN2O4/c1-16-13-26(17(2)12-25(16)14-18-8-10-19(24)11-9-18)22(27)15-30-21-7-5-4-6-20(21)23(28)29-3/h4-11,16-17H,12-15H2,1-3H3
InChIKeyHOBHUAOJUKEQST-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.11
Rot. Bonds6

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

methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 22264354) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID22264354
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Namemethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C23H27FN2O4/c1-16-13-26(17(2)12-25(16)14-18-8-10-19(24)11-9-18)22(27)15-30-21-7-5-4-6-20(21)23(28)29-3/h4-11,16-17H,12-15H2,1-3H3
InChIKeyHOBHUAOJUKEQST-UHFFFAOYSA-N
XLogP3.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (CID 22264354) is methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is COC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is HOBHUAOJUKEQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-16-13-26(17(2)12-25(16)14-18-8-10-19(24)11-9-18)22(27)15-30-21-7-5-4-6-20(21)23(28)29-3/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 414.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 22264354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).