2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride

C21H25ClF2N2O2 — CID 171712197

IUPAC2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCl.NCCOc1cccc(CC(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)c1
InChIInChI=1S/C21H24F2N2O2.ClH/c22-18-9-17(10-19(23)13-18)8-16-4-6-25(14-16)21(26)12-15-2-1-3-20(11-15)27-7-5-24;/h1-3,9-11,13,16H,4-8,12,14,24H2;1H
InChIKeyKZBFOKDGSYYNKX-UHFFFAOYSA-N
MW410.89 g/mol
LogP3.36
Rot. Bonds7

About 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride

2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 171712197) has the molecular formula C21H25ClF2N2O2 and a molecular weight of 410.89 g/mol. Its IUPAC name is 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID171712197
Molecular FormulaC21H25ClF2N2O2
Molecular Weight410.89 g/mol
Exact Mass410.16
IUPAC Name2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCl.NCCOc1cccc(CC(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)c1
InChIInChI=1S/C21H24F2N2O2.ClH/c22-18-9-17(10-19(23)13-18)8-16-4-6-25(14-16)21(26)12-15-2-1-3-20(11-15)27-7-5-24;/h1-3,9-11,13,16H,4-8,12,14,24H2;1H
InChIKeyKZBFOKDGSYYNKX-UHFFFAOYSA-N
XLogP3.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 126450881
2-[3-(2-aminoethoxy)phenyl]-1-(3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171153351
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 126427678
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[3-[(2-chlorophenyl)methoxy]phenyl]ethanone
CID 125146233
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726
2-(3-fluorophenyl)-1-[4-(2-pyridin-3-yloxyethyl)piperidin-1-yl]ethanone
CID 53151002
acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 154906782
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
2-(3-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538365
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
2-[3-(2-aminoethoxy)phenyl]-1-[(3R)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126436200

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride (CID 171712197) is 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride is Cl.NCCOc1cccc(CC(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)c1.
What is the InChIKey of 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is KZBFOKDGSYYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O2.ClH/c22-18-9-17(10-19(23)13-18)8-16-4-6-25(14-16)21(26)12-15-2-1-3-20(11-15)27-7-5-24;/h1-3,9-11,13,16H,4-8,12,14,24H2;1H.
What are the key properties of 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride?
2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 410.89 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 171712197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).