[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C26H28FN3O3 — CID 171912406

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(Oc4ccc(CCN)cc4)ccc3F)CC2)cc1
InChIInChI=1S/C26H28FN3O3/c1-32-21-8-4-20(5-9-21)29-14-16-30(17-15-29)26(31)24-18-23(10-11-25(24)27)33-22-6-2-19(3-7-22)12-13-28/h2-11,18H,12-17,28H2,1H3
InChIKeyBNYNPKZKDXCIDG-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.09
Rot. Bonds7

About [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 171912406) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID171912406
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(Oc4ccc(CCN)cc4)ccc3F)CC2)cc1
InChIInChI=1S/C26H28FN3O3/c1-32-21-8-4-20(5-9-21)29-14-16-30(17-15-29)26(31)24-18-23(10-11-25(24)27)33-22-6-2-19(3-7-22)12-13-28/h2-11,18H,12-17,28H2,1H3
InChIKeyBNYNPKZKDXCIDG-UHFFFAOYSA-N
XLogP4.09
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 171907703
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride
CID 172909964
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
CID 172661402
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
4-(4-fluorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111024115
N-[(1-acetylpiperidin-4-yl)methyl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
CID 171389634
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone
CID 171386030
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride
CID 172911503
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 171912406) is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(Oc4ccc(CCN)cc4)ccc3F)CC2)cc1.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is BNYNPKZKDXCIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-32-21-8-4-20(5-9-21)29-14-16-30(17-15-29)26(31)24-18-23(10-11-25(24)27)33-22-6-2-19(3-7-22)12-13-28/h2-11,18H,12-17,28H2,1H3.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 449.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 171912406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).