[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride

C21H28Cl2FN3O4 — CID 154920973

IUPAC[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(C(=O)N2CCN(CCO)CC2)cc1Oc1ccc(CN)cc1F.Cl.Cl
InChIInChI=1S/C21H26FN3O4.2ClH/c1-28-19-5-3-16(21(27)25-8-6-24(7-9-25)10-11-26)13-20(19)29-18-4-2-15(14-23)12-17(18)22;;/h2-5,12-13,26H,6-11,14,23H2,1H3;2*1H
InChIKeyHHWHDFZWTUTDAI-UHFFFAOYSA-N
MW476.38 g/mol
LogP2.68
Rot. Bonds7

About [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride

[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 154920973) has the molecular formula C21H28Cl2FN3O4 and a molecular weight of 476.38 g/mol. Its IUPAC name is [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID154920973
Molecular FormulaC21H28Cl2FN3O4
Molecular Weight476.38 g/mol
Exact Mass475.14
IUPAC Name[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(C(=O)N2CCN(CCO)CC2)cc1Oc1ccc(CN)cc1F.Cl.Cl
InChIInChI=1S/C21H26FN3O4.2ClH/c1-28-19-5-3-16(21(27)25-8-6-24(7-9-25)10-11-26)13-20(19)29-18-4-2-15(14-23)12-17(18)22;;/h2-5,12-13,26H,6-11,14,23H2,1H3;2*1H
InChIKeyHHWHDFZWTUTDAI-UHFFFAOYSA-N
XLogP2.68
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119278584
(4-amino-3-methoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 90104243
[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone
CID 157019847
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 110412036
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]methanone
CID 32577025
3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 154922832
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
1-(3-fluoro-4-methoxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62023135
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400

Frequently Asked Questions

What is the IUPAC name of [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride (CID 154920973) is [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride is COc1ccc(C(=O)N2CCN(CCO)CC2)cc1Oc1ccc(CN)cc1F.Cl.Cl.
What is the InChIKey of [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is HHWHDFZWTUTDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4.2ClH/c1-28-19-5-3-16(21(27)25-8-6-24(7-9-25)10-11-26)13-20(19)29-18-4-2-15(14-23)12-17(18)22;;/h2-5,12-13,26H,6-11,14,23H2,1H3;2*1H.
What are the key properties of [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride?
[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 476.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 154920973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).