N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

C24H22Br2N2O4 — CID 126367316

IUPACN-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1OC
InChIInChI=1S/C24H22Br2N2O4/c1-30-21-9-8-17(10-22(21)31-2)11-23(29)28-27-14-18-12-19(25)13-20(26)24(18)32-15-16-6-4-3-5-7-16/h3-10,12-14H,11,15H2,1-2H3,(H,28,29)/b27-14+
InChIKeyJKOZJMYCDBUYLF-MZJWZYIUSA-N
MW562.26 g/mol
LogP5.50
Rot. Bonds9

About N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 126367316) has the molecular formula C24H22Br2N2O4 and a molecular weight of 562.26 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID126367316
Molecular FormulaC24H22Br2N2O4
Molecular Weight562.26 g/mol
Exact Mass559.99
IUPAC NameN-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1OC
InChIInChI=1S/C24H22Br2N2O4/c1-30-21-9-8-17(10-22(21)31-2)11-23(29)28-27-14-18-12-19(25)13-20(26)24(18)32-15-16-6-4-3-5-7-16/h3-10,12-14H,11,15H2,1-2H3,(H,28,29)/b27-14+
InChIKeyJKOZJMYCDBUYLF-MZJWZYIUSA-N
XLogP5.50
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.26
LogP ≤ 55.50
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-[(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 3927693
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367701
N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126334236
2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6300600
N-[(E)-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316476
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579470
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
2-(4-bromophenyl)-N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98050540
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367833
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (CID 126367316) is N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1OC.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is JKOZJMYCDBUYLF-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22Br2N2O4/c1-30-21-9-8-17(10-22(21)31-2)11-23(29)28-27-14-18-12-19(25)13-20(26)24(18)32-15-16-6-4-3-5-7-16/h3-10,12-14H,11,15H2,1-2H3,(H,28,29)/b27-14+.
What are the key properties of N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 562.26 g/mol, XLogP of 5.50, 9 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-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 126367316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).