2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine

C24H23BrN2O2 — CID 5298115

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine
SMILESCc1ccc(N2CCN(c3ccc(C)cc3)C2c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C24H23BrN2O2/c1-16-3-7-18(8-4-16)26-11-12-27(19-9-5-17(2)6-10-19)24(26)20-13-22-23(14-21(20)25)29-15-28-22/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyPLOWKLGDJBPXFV-UHFFFAOYSA-N
MW451.36 g/mol
LogP5.82
Rot. Bonds3

About 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine

2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine (PubChem CID 5298115) has the molecular formula C24H23BrN2O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine
PubChem CID5298115
Molecular FormulaC24H23BrN2O2
Molecular Weight451.36 g/mol
Exact Mass450.09
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine
SMILESCc1ccc(N2CCN(c3ccc(C)cc3)C2c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C24H23BrN2O2/c1-16-3-7-18(8-4-16)26-11-12-27(19-9-5-17(2)6-10-19)24(26)20-13-22-23(14-21(20)25)29-15-28-22/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyPLOWKLGDJBPXFV-UHFFFAOYSA-N
XLogP5.82
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine (CID 5298115) is 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine is Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine?
The InChIKey is PLOWKLGDJBPXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O2/c1-16-3-7-18(8-4-16)26-11-12-27(19-9-5-17(2)6-10-19)24(26)20-13-22-23(14-21(20)25)29-15-28-22/h3-10,13-14,24H,11-12,15H2,1-2H3.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine?
2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine has a molecular weight of 451.36 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-bis(4-methylphenyl)imidazolidine is sourced from PubChem (CID 5298115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).