[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone

C23H30FN3O3 — CID 172661402

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCN(C)CC1(O)CCCN(C(=O)c2cc(Oc3ccc(CCN)cc3)ccc2F)C1
InChIInChI=1S/C23H30FN3O3/c1-26(2)15-23(29)11-3-13-27(16-23)22(28)20-14-19(8-9-21(20)24)30-18-6-4-17(5-7-18)10-12-25/h4-9,14,29H,3,10-13,15-16,25H2,1-2H3
InChIKeyAQWYJQBLAFASDI-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.65
Rot. Bonds7

About [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone (PubChem CID 172661402) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
PubChem CID172661402
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCN(C)CC1(O)CCCN(C(=O)c2cc(Oc3ccc(CCN)cc3)ccc2F)C1
InChIInChI=1S/C23H30FN3O3/c1-26(2)15-23(29)11-3-13-27(16-23)22(28)20-14-19(8-9-21(20)24)30-18-6-4-17(5-7-18)10-12-25/h4-9,14,29H,3,10-13,15-16,25H2,1-2H3
InChIKeyAQWYJQBLAFASDI-UHFFFAOYSA-N
XLogP2.65
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone with MolForge

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Related Compounds

9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride
CID 172911519
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171388740
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171388878
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 171907703
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 172910380
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 171388917
[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]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 171912406
(3R)-1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
CID 95871785
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone
CID 171386030
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 171991929

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone (CID 172661402) is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone is CN(C)CC1(O)CCCN(C(=O)c2cc(Oc3ccc(CCN)cc3)ccc2F)C1.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is AQWYJQBLAFASDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-26(2)15-23(29)11-3-13-27(16-23)22(28)20-14-19(8-9-21(20)24)30-18-6-4-17(5-7-18)10-12-25/h4-9,14,29H,3,10-13,15-16,25H2,1-2H3.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone?
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 415.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 172661402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).