2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol

C22H20ClN3O2 — CID 166628181

IUPAC2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol
SMILESOCCNCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIInChI=1S/C22H20ClN3O2/c23-21-17(16-5-2-1-3-6-16)7-4-8-19(21)25-22-18-10-9-15(14-24-11-12-27)13-20(18)28-26-22/h1-10,13,24,27H,11-12,14H2,(H,25,26)
InChIKeyWNNDDWPJEBQPQF-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.97
Rot. Bonds7

About 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol

2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol (PubChem CID 166628181) 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-6-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol
PubChem CID166628181
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol
SMILESOCCNCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIInChI=1S/C22H20ClN3O2/c23-21-17(16-5-2-1-3-6-16)7-4-8-19(21)25-22-18-10-9-15(14-24-11-12-27)13-20(18)28-26-22/h1-10,13,24,27H,11-12,14H2,(H,25,26)
InChIKeyWNNDDWPJEBQPQF-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'}

Analyze 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol?
The IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol (CID 166628181) is 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol?
The canonical SMILES for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol is OCCNCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1.
What is the InChIKey of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]ethanol?
The InChIKey is WNNDDWPJEBQPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-21-17(16-5-2-1-3-6-16)7-4-8-19(21)25-22-18-10-9-15(14-24-11-12-27)13-20(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-6-yl]methylamino]ethanol?
2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-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-6-yl]methylamino]ethanol is sourced from PubChem (CID 166628181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).