2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol

C24H22ClN3O4 — CID 166632061

IUPAC2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol
SMILESOCCNCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1
InChIInChI=1S/C24H22ClN3O4/c25-23-17(16-5-7-21-22(13-16)31-11-10-30-21)2-1-3-19(23)27-24-18-12-15(14-26-8-9-29)4-6-20(18)32-28-24/h1-7,12-13,26,29H,8-11,14H2,(H,27,28)
InChIKeyCULAQXFRHNRFFW-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.74
Rot. Bonds7

About 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol

2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol (PubChem CID 166632061) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol
PubChem CID166632061
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol
SMILESOCCNCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1
InChIInChI=1S/C24H22ClN3O4/c25-23-17(16-5-7-21-22(13-16)31-11-10-30-21)2-1-3-19(23)27-24-18-12-15(14-26-8-9-29)4-6-20(18)32-28-24/h1-7,12-13,26,29H,8-11,14H2,(H,27,28)
InChIKeyCULAQXFRHNRFFW-UHFFFAOYSA-N
XLogP4.74
TPSA88.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol?
The IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol (CID 166632061) is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol?
The canonical SMILES for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol is OCCNCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1.
What is the InChIKey of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol?
The InChIKey is CULAQXFRHNRFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-23-17(16-5-7-21-22(13-16)31-11-10-30-21)2-1-3-19(23)27-24-18-12-15(14-26-8-9-29)4-6-20(18)32-28-24/h1-7,12-13,26,29H,8-11,14H2,(H,27,28).
What are the key properties of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol?
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol has a molecular weight of 451.91 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]ethanol is sourced from PubChem (CID 166632061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).