(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

C20H27FN4O2+2 — CID 8681352

IUPAC(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1F
InChIInChI=1S/C20H25FN4O2/c1-23(14-16-6-7-18(27-2)17(21)13-16)15-20(26)25-11-9-24(10-12-25)19-5-3-4-8-22-19/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyUDAUACHSLLKBHL-UHFFFAOYSA-P
MW374.46 g/mol
LogP0.01
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (PubChem CID 8681352) has the molecular formula C20H27FN4O2+2 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
PubChem CID8681352
Molecular FormulaC20H27FN4O2+2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1F
InChIInChI=1S/C20H25FN4O2/c1-23(14-16-6-7-18(27-2)17(21)13-16)15-20(26)25-11-9-24(10-12-25)19-5-3-4-8-22-19/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyUDAUACHSLLKBHL-UHFFFAOYSA-P
XLogP0.01
TPSA51.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8906582
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593037
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8683566
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
CID 2119312
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(3-phenylpropylamino)ethyl]azanium
CID 9431673
(3-fluoro-4-methoxyphenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9431684
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (CID 8681352) is (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is COc1ccc(C[NH+](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The InChIKey is UDAUACHSLLKBHL-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25FN4O2/c1-23(14-16-6-7-18(27-2)17(21)13-16)15-20(26)25-11-9-24(10-12-25)19-5-3-4-8-22-19/h3-8,13H,9-12,14-15H2,1-2H3/p+2.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium has a molecular weight of 374.46 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 8681352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).