ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate

C18H22FN3O2 — CID 121318192

IUPACethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C18H22FN3O2/c1-3-24-18(23)13(2)21-8-10-22(11-9-21)17-6-7-20-16-5-4-14(19)12-15(16)17/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyYMDMAKTYMMNCES-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate

ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate (PubChem CID 121318192) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate
PubChem CID121318192
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Nameethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C18H22FN3O2/c1-3-24-18(23)13(2)21-8-10-22(11-9-21)17-6-7-20-16-5-4-14(19)12-15(16)17/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyYMDMAKTYMMNCES-UHFFFAOYSA-N
XLogP2.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-quinolin-1-ium-1-ylacetate chloride
CID 16196807
Quinoline, 4-(4-morpholinyl)-2-(2-pyridinyl)-
CID 453059
Methyl-(2-piperidin-1-yl-ethyl)-quinolin-4-yl-amine; Oxalic acid
CID 10956568
2-[4-[[(6-Fluoroquinolin-8-yl)methyl-methylamino]methyl]piperidin-1-yl]ethanol
CID 56779973
2-Phenanthridin-5-ium-5-ylethyl acetate bromide
CID 85914676
2-Methyl-4-morpholinoquinoline
CID 719855
Quinoline, 4-(2-(4-morpholinyl)ethyl)-
CID 3080019
6-Fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002537
8-(Trifluoromethyl)-4-[2-(trifluoromethyl)morpholin-4-YL]quinoline
CID 56881153
Cambridge id 5413430
CID 743011
Lepidinium, 1-(ethoxycarbonylmethyl)-, bromide
CID 3048638
4-(6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl)morpholine
CID 58229502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate (CID 121318192) is ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate is CCOC(=O)C(C)N1CCN(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate?
The InChIKey is YMDMAKTYMMNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-3-24-18(23)13(2)21-8-10-22(11-9-21)17-6-7-20-16-5-4-14(19)12-15(16)17/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate?
ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate has a molecular weight of 331.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 121318192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).