N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide

C23H19Br2ClN2O2 — CID 3906048

IUPACN-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
SMILESCC(=NNC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H19Br2ClN2O2/c1-14-11-20(24)22(21(25)12-14)30-13-16-3-5-18(6-4-16)23(29)28-27-15(2)17-7-9-19(26)10-8-17/h3-12H,13H2,1-2H3,(H,28,29)
InChIKeyILJRCVZVZUWJOK-UHFFFAOYSA-N
MW550.68 g/mol
LogP6.91
Rot. Bonds6

About N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide

N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide (PubChem CID 3906048) has the molecular formula C23H19Br2ClN2O2 and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
PubChem CID3906048
Molecular FormulaC23H19Br2ClN2O2
Molecular Weight550.68 g/mol
Exact Mass547.95
IUPAC NameN-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
SMILESCC(=NNC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H19Br2ClN2O2/c1-14-11-20(24)22(21(25)12-14)30-13-16-3-5-18(6-4-16)23(29)28-27-15(2)17-7-9-19(26)10-8-17/h3-12H,13H2,1-2H3,(H,28,29)
InChIKeyILJRCVZVZUWJOK-UHFFFAOYSA-N
XLogP6.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.91
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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Related Compounds

4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
CID 3661335
N-[1-(4-chlorophenyl)ethylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 171131786
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide
CID 6293346
N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
CID 3316986
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 46501283
2-(2,6-dibromo-4-methylphenoxy)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 6504950
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide
CID 126274414
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2370993
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169613
N-[1-(4-bromophenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933030

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide (CID 3906048) is N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide is CC(=NNC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide?
The InChIKey is ILJRCVZVZUWJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2ClN2O2/c1-14-11-20(24)22(21(25)12-14)30-13-16-3-5-18(6-4-16)23(29)28-27-15(2)17-7-9-19(26)10-8-17/h3-12H,13H2,1-2H3,(H,28,29).
What are the key properties of N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide?
N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide has a molecular weight of 550.68 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide is sourced from PubChem (CID 3906048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).