2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile

C26H23N3O4 — CID 129138014

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile
SMILESCc1cc(CNCCO)cc2nc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)oc12
InChIInChI=1S/C26H23N3O4/c1-16-11-17(15-28-7-8-30)12-22-25(16)33-26(29-22)20-4-2-3-19(21(20)14-27)18-5-6-23-24(13-18)32-10-9-31-23/h2-6,11-13,28,30H,7-10,15H2,1H3
InChIKeySZFLERAWEJDTCX-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.20
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile (PubChem CID 129138014) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile
PubChem CID129138014
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile
SMILESCc1cc(CNCCO)cc2nc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)oc12
InChIInChI=1S/C26H23N3O4/c1-16-11-17(15-28-7-8-30)12-22-25(16)33-26(29-22)20-4-2-3-19(21(20)14-27)18-5-6-23-24(13-18)32-10-9-31-23/h2-6,11-13,28,30H,7-10,15H2,1H3
InChIKeySZFLERAWEJDTCX-UHFFFAOYSA-N
XLogP4.20
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile (CID 129138014) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile is Cc1cc(CNCCO)cc2nc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)oc12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile?
The InChIKey is SZFLERAWEJDTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-11-17(15-28-7-8-30)12-22-25(16)33-26(29-22)20-4-2-3-19(21(20)14-27)18-5-6-23-24(13-18)32-10-9-31-23/h2-6,11-13,28,30H,7-10,15H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile has a molecular weight of 441.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]benzonitrile is sourced from PubChem (CID 129138014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).