ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate

C20H26FN3O2 — CID 90149849

IUPACethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(c2cc(C)c3cc(F)ccc3n2)CC1
InChIInChI=1S/C20H26FN3O2/c1-3-26-20(25)5-4-8-23-9-11-24(12-10-23)19-13-15(2)17-14-16(21)6-7-18(17)22-19/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyMICZEEHYDXLGRZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.15
Rot. Bonds6

About ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate

ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate (PubChem CID 90149849) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate
PubChem CID90149849
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nameethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(c2cc(C)c3cc(F)ccc3n2)CC1
InChIInChI=1S/C20H26FN3O2/c1-3-26-20(25)5-4-8-23-9-11-24(12-10-23)19-13-15(2)17-14-16(21)6-7-18(17)22-19/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyMICZEEHYDXLGRZ-UHFFFAOYSA-N
XLogP3.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate (CID 90149849) is ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(c2cc(C)c3cc(F)ccc3n2)CC1.
What is the InChIKey of ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate?
The InChIKey is MICZEEHYDXLGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-3-26-20(25)5-4-8-23-9-11-24(12-10-23)19-13-15(2)17-14-16(21)6-7-18(17)22-19/h6-7,13-14H,3-5,8-12H2,1-2H3.
What are the key properties of ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate?
ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate has a molecular weight of 359.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]butanoate is sourced from PubChem (CID 90149849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).