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

C23H18N2O3 — CID 4590942

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESCc1ccc(-c2nc3cc(/N=C/c4ccc5c(c4)OCO5)ccc3o2)cc1C
InChIInChI=1S/C23H18N2O3/c1-14-3-5-17(9-15(14)2)23-25-19-11-18(6-8-20(19)28-23)24-12-16-4-7-21-22(10-16)27-13-26-21/h3-12H,13H2,1-2H3/b24-12+
InChIKeyCMZTUPJUTAAUPE-WYMPLXKRSA-N
MW370.41 g/mol
LogP5.59
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine (PubChem CID 4590942) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
PubChem CID4590942
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESCc1ccc(-c2nc3cc(/N=C/c4ccc5c(c4)OCO5)ccc3o2)cc1C
InChIInChI=1S/C23H18N2O3/c1-14-3-5-17(9-15(14)2)23-25-19-11-18(6-8-20(19)28-23)24-12-16-4-7-21-22(10-16)27-13-26-21/h3-12H,13H2,1-2H3/b24-12+
InChIKeyCMZTUPJUTAAUPE-WYMPLXKRSA-N
XLogP5.59
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 1240408
1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3543445
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4606666
2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde
CID 82159693
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
CID 3442925
1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4099153
2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1101456
N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
CID 1040043
1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 1128777
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine
CID 3492666

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine (CID 4590942) is 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine is Cc1ccc(-c2nc3cc(/N=C/c4ccc5c(c4)OCO5)ccc3o2)cc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine?
The InChIKey is CMZTUPJUTAAUPE-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-14-3-5-17(9-15(14)2)23-25-19-11-18(6-8-20(19)28-23)24-12-16-4-7-21-22(10-16)27-13-26-21/h3-12H,13H2,1-2H3/b24-12+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine?
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine has a molecular weight of 370.41 g/mol, XLogP of 5.59, 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-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine is sourced from PubChem (CID 4590942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).