3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride

C21H25ClFN3O4 — CID 154921575

IUPAC3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride
SMILESCCN1CC(NC(=O)c2ccc(OC)c(Oc3ccc(CN)cc3F)c2)CC1=O.Cl
InChIInChI=1S/C21H24FN3O4.ClH/c1-3-25-12-15(10-20(25)26)24-21(27)14-5-7-18(28-2)19(9-14)29-17-6-4-13(11-23)8-16(17)22;/h4-9,15H,3,10-12,23H2,1-2H3,(H,24,27);1H
InChIKeyNCFWIRFLDIMOEP-UHFFFAOYSA-N
MW437.90 g/mol
LogP2.86
Rot. Bonds7

About 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride

3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride (PubChem CID 154921575) has the molecular formula C21H25ClFN3O4 and a molecular weight of 437.90 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride
PubChem CID154921575
Molecular FormulaC21H25ClFN3O4
Molecular Weight437.90 g/mol
Exact Mass437.15
IUPAC Name3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride
SMILESCCN1CC(NC(=O)c2ccc(OC)c(Oc3ccc(CN)cc3F)c2)CC1=O.Cl
InChIInChI=1S/C21H24FN3O4.ClH/c1-3-25-12-15(10-20(25)26)24-21(27)14-5-7-18(28-2)19(9-14)29-17-6-4-13(11-23)8-16(17)22;/h4-9,15H,3,10-12,23H2,1-2H3,(H,24,27);1H
InChIKeyNCFWIRFLDIMOEP-UHFFFAOYSA-N
XLogP2.86
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride
CID 154921098
3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 154922832
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-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 154920973
[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone
CID 157019847
3,4-dimethoxy-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 18573314
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methoxybenzamide
CID 42345548
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
N-[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-3-methoxybenzamide
CID 42528068
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
5-ethyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)thiophene-3-carboxamide
CID 56863100
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dimethylbenzamide
CID 7564250

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride?
The IUPAC name of 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride (CID 154921575) is 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride is CCN1CC(NC(=O)c2ccc(OC)c(Oc3ccc(CN)cc3F)c2)CC1=O.Cl.
What is the InChIKey of 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride?
The InChIKey is NCFWIRFLDIMOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4.ClH/c1-3-25-12-15(10-20(25)26)24-21(27)14-5-7-18(28-2)19(9-14)29-17-6-4-13(11-23)8-16(17)22;/h4-9,15H,3,10-12,23H2,1-2H3,(H,24,27);1H.
What are the key properties of 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride?
3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride has a molecular weight of 437.90 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride is sourced from PubChem (CID 154921575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).