1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol

C22H28N2O4 — CID 152765974

IUPAC1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol
SMILESCCCCc1noc2cccc(OCC(O)CNCCOc3ccccc3)c12
InChIInChI=1S/C22H28N2O4/c1-2-3-10-19-22-20(11-7-12-21(22)28-24-19)27-16-17(25)15-23-13-14-26-18-8-5-4-6-9-18/h4-9,11-12,17,23,25H,2-3,10,13-16H2,1H3
InChIKeySOCISMITGHAWSB-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.58
Rot. Bonds12

About 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol

1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol (PubChem CID 152765974) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol
PubChem CID152765974
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol
SMILESCCCCc1noc2cccc(OCC(O)CNCCOc3ccccc3)c12
InChIInChI=1S/C22H28N2O4/c1-2-3-10-19-22-20(11-7-12-21(22)28-24-19)27-16-17(25)15-23-13-14-26-18-8-5-4-6-9-18/h4-9,11-12,17,23,25H,2-3,10,13-16H2,1H3
InChIKeySOCISMITGHAWSB-UHFFFAOYSA-N
XLogP3.58
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.58
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

1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 150763746
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918
(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-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
1-(2-methylphenoxy)-3-(2-pyrazin-2-yloxyethylamino)propan-2-ol
CID 21333239
1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 57317823
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol
CID 155021583
1-[2-(4-imidazol-1-ylphenoxy)ethylamino]-3-phenoxypropan-2-ol
CID 14739905
1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
CID 23169489
1-(2-methoxyethoxy)-3-(3-phenoxypropylamino)propan-2-ol
CID 106989841

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol?
The IUPAC name of 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol (CID 152765974) is 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol?
The canonical SMILES for 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol is CCCCc1noc2cccc(OCC(O)CNCCOc3ccccc3)c12.
What is the InChIKey of 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol?
The InChIKey is SOCISMITGHAWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-2-3-10-19-22-20(11-7-12-21(22)28-24-19)27-16-17(25)15-23-13-14-26-18-8-5-4-6-9-18/h4-9,11-12,17,23,25H,2-3,10,13-16H2,1H3.
What are the key properties of 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol?
1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol has a molecular weight of 384.48 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol is sourced from PubChem (CID 152765974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).