4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide

C22H26Br2N2O2 — CID 6293346

IUPAC4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide
SMILESC/C(CCC(C)C)=N/NC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1
InChIInChI=1S/C22H26Br2N2O2/c1-14(2)5-6-16(4)25-26-22(27)18-9-7-17(8-10-18)13-28-21-19(23)11-15(3)12-20(21)24/h7-12,14H,5-6,13H2,1-4H3,(H,26,27)/b25-16-
InChIKeyAQBZRRLECYEQAS-XYGWBWBKSA-N
MW510.27 g/mol
LogP6.64
Rot. Bonds8

About 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide

4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide (PubChem CID 6293346) has the molecular formula C22H26Br2N2O2 and a molecular weight of 510.27 g/mol. Its IUPAC name is 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide
PubChem CID6293346
Molecular FormulaC22H26Br2N2O2
Molecular Weight510.27 g/mol
Exact Mass508.04
IUPAC Name4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide
SMILESC/C(CCC(C)C)=N/NC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1
InChIInChI=1S/C22H26Br2N2O2/c1-14(2)5-6-16(4)25-26-22(27)18-9-7-17(8-10-18)13-28-21-19(23)11-15(3)12-20(21)24/h7-12,14H,5-6,13H2,1-4H3,(H,26,27)/b25-16-
InChIKeyAQBZRRLECYEQAS-XYGWBWBKSA-N
XLogP6.64
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.27
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide?
The IUPAC name of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide (CID 6293346) is 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide?
The canonical SMILES for 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide is C/C(CCC(C)C)=N/NC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1.
What is the InChIKey of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide?
The InChIKey is AQBZRRLECYEQAS-XYGWBWBKSA-N. The full InChI is InChI=1S/C22H26Br2N2O2/c1-14(2)5-6-16(4)25-26-22(27)18-9-7-17(8-10-18)13-28-21-19(23)11-15(3)12-20(21)24/h7-12,14H,5-6,13H2,1-4H3,(H,26,27)/b25-16-.
What are the key properties of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide?
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide has a molecular weight of 510.27 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide is sourced from PubChem (CID 6293346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).