3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride

C21H25Cl2FN4O3 — CID 154921098

IUPAC3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride
SMILESCCn1cnc(CNC(=O)c2ccc(OC)c(Oc3ccc(CN)cc3F)c2)c1.Cl.Cl
InChIInChI=1S/C21H23FN4O3.2ClH/c1-3-26-12-16(25-13-26)11-24-21(27)15-5-7-19(28-2)20(9-15)29-18-6-4-14(10-23)8-17(18)22;;/h4-9,12-13H,3,10-11,23H2,1-2H3,(H,24,27);2*1H
InChIKeyDXBBNIXCEPGAHV-UHFFFAOYSA-N
MW471.36 g/mol
LogP4.08
Rot. Bonds8

About 3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride

3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride (PubChem CID 154921098) has the molecular formula C21H25Cl2FN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride
PubChem CID154921098
Molecular FormulaC21H25Cl2FN4O3
Molecular Weight471.36 g/mol
Exact Mass470.13
IUPAC Name3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride
SMILESCCn1cnc(CNC(=O)c2ccc(OC)c(Oc3ccc(CN)cc3F)c2)c1.Cl.Cl
InChIInChI=1S/C21H23FN4O3.2ClH/c1-3-26-12-16(25-13-26)11-24-21(27)15-5-7-19(28-2)20(9-15)29-18-6-4-14(10-23)8-17(18)22;;/h4-9,12-13H,3,10-11,23H2,1-2H3,(H,24,27);2*1H
InChIKeyDXBBNIXCEPGAHV-UHFFFAOYSA-N
XLogP4.08
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride
CID 154920996
3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 154922832
3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride
CID 154921575
N-[[4-(aminomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 62920214
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3,4-dimethoxybenzamide
CID 110782122
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
4-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779968
N-(2-aminoethyl)-3-fluoro-4-methoxybenzamide;hydrochloride
CID 119383983
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 78865045
[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone
CID 157019847

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride?
The IUPAC name of 3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride (CID 154921098) is 3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride is CCn1cnc(CNC(=O)c2ccc(OC)c(Oc3ccc(CN)cc3F)c2)c1.Cl.Cl.
What is the InChIKey of 3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride?
The InChIKey is DXBBNIXCEPGAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3.2ClH/c1-3-26-12-16(25-13-26)11-24-21(27)15-5-7-19(28-2)20(9-15)29-18-6-4-14(10-23)8-17(18)22;;/h4-9,12-13H,3,10-11,23H2,1-2H3,(H,24,27);2*1H.
What are the key properties of 3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride?
3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride has a molecular weight of 471.36 g/mol, XLogP of 4.08, 8 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]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride is sourced from PubChem (CID 154921098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).