2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium

C24H36FN3O3+2 — CID 171442461

IUPAC2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium
SMILESCOc1ccc(C[NH2+]CCc2ccccc2F)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1
InChIInChI=1S/C24H34FN3O3/c1-27-11-13-28(14-12-27)17-21(29)18-31-24-15-22(30-2)8-7-20(24)16-26-10-9-19-5-3-4-6-23(19)25/h3-8,15,21,26,29H,9-14,16-18H2,1-2H3/p+2/t21-/m1/s1
InChIKeyQKAQGLLFZNFADB-OAQYLSRUSA-P
MW433.57 g/mol
LogP-0.29
Rot. Bonds11

About 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium

2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium (PubChem CID 171442461) has the molecular formula C24H36FN3O3+2 and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium.

Molecular Properties

Compound Name2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium
PubChem CID171442461
Molecular FormulaC24H36FN3O3+2
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC Name2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium
SMILESCOc1ccc(C[NH2+]CCc2ccccc2F)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1
InChIInChI=1S/C24H34FN3O3/c1-27-11-13-28(14-12-27)17-21(29)18-31-24-15-22(30-2)8-7-20(24)16-26-10-9-19-5-3-4-6-23(19)25/h3-8,15,21,26,29H,9-14,16-18H2,1-2H3/p+2/t21-/m1/s1
InChIKeyQKAQGLLFZNFADB-OAQYLSRUSA-P
XLogP-0.29
TPSA62.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol
CID 171442383
1-[(2R)-3-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 26395367
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
(2,4-dimethoxyphenyl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
CID 2163838
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704
1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 158523220
1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45234542
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
(2R)-1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperazin-1-ylpropan-2-ol
CID 159443528
(2R)-1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 157064846
(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97278113

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium?
The IUPAC name of 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium (CID 171442461) is 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium.
What is the SMILES notation for 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium?
The canonical SMILES for 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium is COc1ccc(C[NH2+]CCc2ccccc2F)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1.
What is the InChIKey of 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium?
The InChIKey is QKAQGLLFZNFADB-OAQYLSRUSA-P. The full InChI is InChI=1S/C24H34FN3O3/c1-27-11-13-28(14-12-27)17-21(29)18-31-24-15-22(30-2)8-7-20(24)16-26-10-9-19-5-3-4-6-23(19)25/h3-8,15,21,26,29H,9-14,16-18H2,1-2H3/p+2/t21-/m1/s1.
What are the key properties of 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium?
2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium has a molecular weight of 433.57 g/mol, XLogP of -0.29, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium is sourced from PubChem (CID 171442461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).