N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide

C25H24Br2N2O4 — CID 126319894

IUPACN-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1OCC
InChIInChI=1S/C25H24Br2N2O4/c1-3-31-22-11-10-19(14-23(22)32-4-2)25(30)29-28-15-18-12-20(26)24(21(27)13-18)33-16-17-8-6-5-7-9-17/h5-15H,3-4,16H2,1-2H3,(H,29,30)/b28-15+
InChIKeyPKJGOARMKJMDSF-RWPZCVJISA-N
MW576.29 g/mol
LogP6.35
Rot. Bonds10

About N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide

N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126319894) has the molecular formula C25H24Br2N2O4 and a molecular weight of 576.29 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
PubChem CID126319894
Molecular FormulaC25H24Br2N2O4
Molecular Weight576.29 g/mol
Exact Mass574.01
IUPAC NameN-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1OCC
InChIInChI=1S/C25H24Br2N2O4/c1-3-31-22-11-10-19(14-23(22)32-4-2)25(30)29-28-15-18-12-20(26)24(21(27)13-18)33-16-17-8-6-5-7-9-17/h5-15H,3-4,16H2,1-2H3,(H,29,30)/b28-15+
InChIKeyPKJGOARMKJMDSF-RWPZCVJISA-N
XLogP6.35
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.29
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126329877
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126309567
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246143
N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 124537175
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324707
N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126260999
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide (CID 126319894) is N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1OCC.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is PKJGOARMKJMDSF-RWPZCVJISA-N. The full InChI is InChI=1S/C25H24Br2N2O4/c1-3-31-22-11-10-19(14-23(22)32-4-2)25(30)29-28-15-18-12-20(26)24(21(27)13-18)33-16-17-8-6-5-7-9-17/h5-15H,3-4,16H2,1-2H3,(H,29,30)/b28-15+.
What are the key properties of N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 576.29 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126319894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).