1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C25H36FN3O3 — CID 45222649

IUPAC1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCN1CCN(CC(O)COc2ccc(CNCCc3cccc(F)c3)cc2OC)CC1
InChIInChI=1S/C25H36FN3O3/c1-3-28-11-13-29(14-12-28)18-23(30)19-32-24-8-7-21(16-25(24)31-2)17-27-10-9-20-5-4-6-22(26)15-20/h4-8,15-16,23,27,30H,3,9-14,17-19H2,1-2H3
InChIKeySYHOMYXMXPXXEA-UHFFFAOYSA-N
MW445.58 g/mol
LogP2.54
Rot. Bonds12

About 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol

1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 45222649) has the molecular formula C25H36FN3O3 and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID45222649
Molecular FormulaC25H36FN3O3
Molecular Weight445.58 g/mol
Exact Mass445.27
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCN1CCN(CC(O)COc2ccc(CNCCc3cccc(F)c3)cc2OC)CC1
InChIInChI=1S/C25H36FN3O3/c1-3-28-11-13-29(14-12-28)18-23(30)19-32-24-8-7-21(16-25(24)31-2)17-27-10-9-20-5-4-6-22(26)15-20/h4-8,15-16,23,27,30H,3,9-14,17-19H2,1-2H3
InChIKeySYHOMYXMXPXXEA-UHFFFAOYSA-N
XLogP2.54
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245076
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 29210535
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45208013
1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808
1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45243275
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45239803
1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45230545
(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26390841

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 45222649) is 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol is CCN1CCN(CC(O)COc2ccc(CNCCc3cccc(F)c3)cc2OC)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is SYHOMYXMXPXXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O3/c1-3-28-11-13-29(14-12-28)18-23(30)19-32-24-8-7-21(16-25(24)31-2)17-27-10-9-20-5-4-6-22(26)15-20/h4-8,15-16,23,27,30H,3,9-14,17-19H2,1-2H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 445.58 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45222649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).