(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol

C22H22N2O5 — CID 18660897

IUPAC(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
SMILESO[C@@H](CNCCOc1ccc2cc(-c3ccon3)oc2c1)COc1ccccc1
InChIInChI=1S/C22H22N2O5/c25-17(15-27-18-4-2-1-3-5-18)14-23-9-11-26-19-7-6-16-12-22(29-21(16)13-19)20-8-10-28-24-20/h1-8,10,12-13,17,23,25H,9,11,14-15H2/t17-/m0/s1
InChIKeyNMPKMVWBWQLJKM-KRWDZBQOSA-N
MW394.43 g/mol
LogP3.50
Rot. Bonds10

About (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol

(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol (PubChem CID 18660897) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
PubChem CID18660897
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
SMILESO[C@@H](CNCCOc1ccc2cc(-c3ccon3)oc2c1)COc1ccccc1
InChIInChI=1S/C22H22N2O5/c25-17(15-27-18-4-2-1-3-5-18)14-23-9-11-26-19-7-6-16-12-22(29-21(16)13-19)20-8-10-28-24-20/h1-8,10,12-13,17,23,25H,9,11,14-15H2/t17-/m0/s1
InChIKeyNMPKMVWBWQLJKM-KRWDZBQOSA-N
XLogP3.50
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 22872407
1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 19079737
(2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 22872406
2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethanamine
CID 141070530
(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
CID 57095627
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol
CID 18683397
1-[2-(4-imidazol-1-ylphenoxy)ethylamino]-3-phenoxypropan-2-ol
CID 14739905
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol (CID 18660897) is (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol is O[C@@H](CNCCOc1ccc2cc(-c3ccon3)oc2c1)COc1ccccc1.
What is the InChIKey of (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
The InChIKey is NMPKMVWBWQLJKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-17(15-27-18-4-2-1-3-5-18)14-23-9-11-26-19-7-6-16-12-22(29-21(16)13-19)20-8-10-28-24-20/h1-8,10,12-13,17,23,25H,9,11,14-15H2/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol has a molecular weight of 394.43 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 18660897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).