[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride

C24H32Cl2FN3O2 — CID 172910380

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCC(N4CCCCC4)C3)c2)cc1
InChIInChI=1S/C24H30FN3O2.2ClH/c25-23-9-8-21(30-20-6-4-18(5-7-20)10-12-26)16-22(23)24(29)28-15-11-19(17-28)27-13-2-1-3-14-27;;/h4-9,16,19H,1-3,10-15,17,26H2;2*1H
InChIKeyCDRXOIVJQAUUGG-UHFFFAOYSA-N
MW484.44 g/mol
LogP4.66
Rot. Bonds6

About [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride (PubChem CID 172910380) has the molecular formula C24H32Cl2FN3O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
PubChem CID172910380
Molecular FormulaC24H32Cl2FN3O2
Molecular Weight484.44 g/mol
Exact Mass483.19
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCC(N4CCCCC4)C3)c2)cc1
InChIInChI=1S/C24H30FN3O2.2ClH/c25-23-9-8-21(30-20-6-4-18(5-7-20)10-12-26)16-22(23)24(29)28-15-11-19(17-28)27-13-2-1-3-14-27;;/h4-9,16,19H,1-3,10-15,17,26H2;2*1H
InChIKeyCDRXOIVJQAUUGG-UHFFFAOYSA-N
XLogP4.66
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 171907703
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171388878
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone
CID 171386030
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 171388917
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 171991929
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone
CID 172659164
[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 68811316
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171388740
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
CID 172661402
N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
CID 175640732

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride (CID 172910380) is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride is Cl.Cl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCC(N4CCCCC4)C3)c2)cc1.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride?
The InChIKey is CDRXOIVJQAUUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2.2ClH/c25-23-9-8-21(30-20-6-4-18(5-7-20)10-12-26)16-22(23)24(29)28-15-11-19(17-28)27-13-2-1-3-14-27;;/h4-9,16,19H,1-3,10-15,17,26H2;2*1H.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride?
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride has a molecular weight of 484.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 172910380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).