(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride

C26H34BrClN2O4 — CID 44522842

IUPAC(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@@H](O)c1cc(Br)no1.Cl
InChIInChI=1S/C26H33BrN2O4.ClH/c1-20(28-19-24(30)25-18-26(27)29-33-25)17-21-11-13-23(14-12-21)32-16-8-3-2-7-15-31-22-9-5-4-6-10-22;/h4-6,9-14,18,20,24,28,30H,2-3,7-8,15-17,19H2,1H3;1H/t20-,24-;/m1./s1
InChIKeyPOOVEWLCZIHSCU-OSMGBBKRSA-N
MW553.93 g/mol
LogP6.13
Rot. Bonds15

About (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride

(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride (PubChem CID 44522842) has the molecular formula C26H34BrClN2O4 and a molecular weight of 553.93 g/mol. Its IUPAC name is (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride
PubChem CID44522842
Molecular FormulaC26H34BrClN2O4
Molecular Weight553.93 g/mol
Exact Mass552.14
IUPAC Name(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@@H](O)c1cc(Br)no1.Cl
InChIInChI=1S/C26H33BrN2O4.ClH/c1-20(28-19-24(30)25-18-26(27)29-33-25)17-21-11-13-23(14-12-21)32-16-8-3-2-7-15-31-22-9-5-4-6-10-22;/h4-6,9-14,18,20,24,28,30H,2-3,7-8,15-17,19H2,1H3;1H/t20-,24-;/m1./s1
InChIKeyPOOVEWLCZIHSCU-OSMGBBKRSA-N
XLogP6.13
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.93
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 44423640
CID 44423640
CID 44423641
CID 44423641
CID 44423643
CID 44423643
CID 44423644
CID 44423644
CID 44423645
CID 44423645
CID 44423646
CID 44423646
CID 13015327
CID 13015327
CID 13015328
CID 13015328
CID 13015329
CID 13015329
CID 15085641
CID 15085641
CID 146000683
CID 146000683
CID 44522843
CID 44522843

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The IUPAC name of (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride (CID 44522842) is (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride.
What is the SMILES notation for (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The canonical SMILES for (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride is C[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@@H](O)c1cc(Br)no1.Cl.
What is the InChIKey of (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The InChIKey is POOVEWLCZIHSCU-OSMGBBKRSA-N. The full InChI is InChI=1S/C26H33BrN2O4.ClH/c1-20(28-19-24(30)25-18-26(27)29-33-25)17-21-11-13-23(14-12-21)32-16-8-3-2-7-15-31-22-9-5-4-6-10-22;/h4-6,9-14,18,20,24,28,30H,2-3,7-8,15-17,19H2,1H3;1H/t20-,24-;/m1./s1.
What are the key properties of (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride?
(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride has a molecular weight of 553.93 g/mol, XLogP of 6.13, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol;hydrochloride is sourced from PubChem (CID 44522842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).