1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine

C22H16N2O3 — CID 1240408

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCc1ccc2nc(-c3ccc(/N=C/c4ccc5c(c4)OCO5)cc3)oc2c1
InChIInChI=1S/C22H16N2O3/c1-14-2-8-18-20(10-14)27-22(24-18)16-4-6-17(7-5-16)23-12-15-3-9-19-21(11-15)26-13-25-19/h2-12H,13H2,1H3/b23-12+
InChIKeySNWOSNMJAKIYAJ-FSJBWODESA-N
MW356.38 g/mol
LogP5.28
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine

1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (PubChem CID 1240408) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
PubChem CID1240408
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCc1ccc2nc(-c3ccc(/N=C/c4ccc5c(c4)OCO5)cc3)oc2c1
InChIInChI=1S/C22H16N2O3/c1-14-2-8-18-20(10-14)27-22(24-18)16-4-6-17(7-5-16)23-12-15-3-9-19-21(11-15)26-13-25-19/h2-12H,13H2,1H3/b23-12+
InChIKeySNWOSNMJAKIYAJ-FSJBWODESA-N
XLogP5.28
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (CID 1240408) is 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is Cc1ccc2nc(-c3ccc(/N=C/c4ccc5c(c4)OCO5)cc3)oc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The InChIKey is SNWOSNMJAKIYAJ-FSJBWODESA-N. The full InChI is InChI=1S/C22H16N2O3/c1-14-2-8-18-20(10-14)27-22(24-18)16-4-6-17(7-5-16)23-12-15-3-9-19-21(11-15)26-13-25-19/h2-12H,13H2,1H3/b23-12+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine has a molecular weight of 356.38 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is sourced from PubChem (CID 1240408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).