2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol

C22H20ClN3O2 — CID 166631875

IUPAC2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol
SMILESOCCNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C22H20ClN3O2/c23-21-17(16-5-2-1-3-6-16)7-4-8-19(21)25-22-18-13-15(14-24-11-12-27)9-10-20(18)28-26-22/h1-10,13,24,27H,11-12,14H2,(H,25,26)
InChIKeyJGSRGYZTQVFKKO-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.97
Rot. Bonds7

About 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol

2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol (PubChem CID 166631875) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol
PubChem CID166631875
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol
SMILESOCCNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C22H20ClN3O2/c23-21-17(16-5-2-1-3-6-16)7-4-8-19(21)25-22-18-13-15(14-24-11-12-27)9-10-20(18)28-26-22/h1-10,13,24,27H,11-12,14H2,(H,25,26)
InChIKeyJGSRGYZTQVFKKO-UHFFFAOYSA-N
XLogP4.97
TPSA70.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 166627482
CID 166627482
CID 166628240
CID 166628240
CID 166628610
CID 166628610
CID 166628681
CID 166628681
CID 166629764
CID 166629764
CID 166631057
CID 166631057
CID 166631090
CID 166631090
CID 166631258
CID 166631258
CID 166632528
CID 166632528
CID 166633219
CID 166633219
CID 166633537
CID 166633537
CID 166634941
CID 166634941

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol?
The IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol (CID 166631875) is 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol?
The canonical SMILES for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol is OCCNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1.
What is the InChIKey of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol?
The InChIKey is JGSRGYZTQVFKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-21-17(16-5-2-1-3-6-16)7-4-8-19(21)25-22-18-13-15(14-24-11-12-27)9-10-20(18)28-26-22/h1-10,13,24,27H,11-12,14H2,(H,25,26).
What are the key properties of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol?
2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol has a molecular weight of 393.87 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethanol is sourced from PubChem (CID 166631875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).