3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile

C20H21N3O4 — CID 11689170

IUPAC3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile
SMILESN#Cc1cccc(OCCCCNCCOc2cccc3[nH]c(=O)oc23)c1
InChIInChI=1S/C20H21N3O4/c21-14-15-5-3-6-16(13-15)25-11-2-1-9-22-10-12-26-18-8-4-7-17-19(18)27-20(24)23-17/h3-8,13,22H,1-2,9-12H2,(H,23,24)
InChIKeyBPGYLCZBMIFWJY-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.82
Rot. Bonds10

About 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile

3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile (PubChem CID 11689170) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile
PubChem CID11689170
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile
SMILESN#Cc1cccc(OCCCCNCCOc2cccc3[nH]c(=O)oc23)c1
InChIInChI=1S/C20H21N3O4/c21-14-15-5-3-6-16(13-15)25-11-2-1-9-22-10-12-26-18-8-4-7-17-19(18)27-20(24)23-17/h3-8,13,22H,1-2,9-12H2,(H,23,24)
InChIKeyBPGYLCZBMIFWJY-UHFFFAOYSA-N
XLogP2.82
TPSA100.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.82
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

3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile
CID 11567038
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3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
2-chloro-N-[3-(3-cyanophenoxy)propyl]acetamide
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2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412
3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282
2-bromo-N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 68829328
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile?
The IUPAC name of 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile (CID 11689170) is 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile.
What is the SMILES notation for 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile?
The canonical SMILES for 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile is N#Cc1cccc(OCCCCNCCOc2cccc3[nH]c(=O)oc23)c1.
What is the InChIKey of 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile?
The InChIKey is BPGYLCZBMIFWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c21-14-15-5-3-6-16(13-15)25-11-2-1-9-22-10-12-26-18-8-4-7-17-19(18)27-20(24)23-17/h3-8,13,22H,1-2,9-12H2,(H,23,24).
What are the key properties of 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile?
3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile has a molecular weight of 367.41 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile is sourced from PubChem (CID 11689170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).