methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate

C25H32FN3O4 — CID 90696314

IUPACmethyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate
SMILESCCCC(=O)N(CC)c1ccc(N2CCN(C(C(=O)OC)c3ccc(O)cc3)CC2)c(F)c1
InChIInChI=1S/C25H32FN3O4/c1-4-6-23(31)29(5-2)19-9-12-22(21(26)17-19)27-13-15-28(16-14-27)24(25(32)33-3)18-7-10-20(30)11-8-18/h7-12,17,24,30H,4-6,13-16H2,1-3H3
InChIKeyYCZKOKFNARNSFZ-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.72
Rot. Bonds8

About methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate

methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate (PubChem CID 90696314) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate
PubChem CID90696314
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Namemethyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate
SMILESCCCC(=O)N(CC)c1ccc(N2CCN(C(C(=O)OC)c3ccc(O)cc3)CC2)c(F)c1
InChIInChI=1S/C25H32FN3O4/c1-4-6-23(31)29(5-2)19-9-12-22(21(26)17-19)27-13-15-28(16-14-27)24(25(32)33-3)18-7-10-20(30)11-8-18/h7-12,17,24,30H,4-6,13-16H2,1-3H3
InChIKeyYCZKOKFNARNSFZ-UHFFFAOYSA-N
XLogP3.72
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate (CID 90696314) is methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate is CCCC(=O)N(CC)c1ccc(N2CCN(C(C(=O)OC)c3ccc(O)cc3)CC2)c(F)c1.
What is the InChIKey of methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate?
The InChIKey is YCZKOKFNARNSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-4-6-23(31)29(5-2)19-9-12-22(21(26)17-19)27-13-15-28(16-14-27)24(25(32)33-3)18-7-10-20(30)11-8-18/h7-12,17,24,30H,4-6,13-16H2,1-3H3.
What are the key properties of methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate?
methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate has a molecular weight of 457.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[butanoyl(ethyl)amino]-2-fluorophenyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 90696314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).