N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

C24H21BrCl2N2O4 — CID 126368958

IUPACN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1OC
InChIInChI=1S/C24H21BrCl2N2O4/c1-31-22-8-3-15(10-23(22)32-2)11-24(30)29-28-13-16-4-7-21(19(25)9-16)33-14-17-5-6-18(26)12-20(17)27/h3-10,12-13H,11,14H2,1-2H3,(H,29,30)/b28-13+
InChIKeyNGQHSHYCKNSTHK-XODNFHPESA-N
MW552.25 g/mol
LogP6.04
Rot. Bonds9

About N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 126368958) has the molecular formula C24H21BrCl2N2O4 and a molecular weight of 552.25 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID126368958
Molecular FormulaC24H21BrCl2N2O4
Molecular Weight552.25 g/mol
Exact Mass550.01
IUPAC NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1OC
InChIInChI=1S/C24H21BrCl2N2O4/c1-31-22-8-3-15(10-23(22)32-2)11-24(30)29-28-13-16-4-7-21(19(25)9-16)33-14-17-5-6-18(26)12-20(17)27/h3-10,12-13H,11,14H2,1-2H3,(H,29,30)/b28-13+
InChIKeyNGQHSHYCKNSTHK-XODNFHPESA-N
XLogP6.04
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.25
LogP ≤ 56.04
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)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126370458
[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 6894192
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3984662
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126329551
2-(4-bromophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98050568
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 126186145
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 137168040
N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4244361
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 5448376
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 5339960
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 3912997

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (CID 126368958) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is NGQHSHYCKNSTHK-XODNFHPESA-N. The full InChI is InChI=1S/C24H21BrCl2N2O4/c1-31-22-8-3-15(10-23(22)32-2)11-24(30)29-28-13-16-4-7-21(19(25)9-16)33-14-17-5-6-18(26)12-20(17)27/h3-10,12-13H,11,14H2,1-2H3,(H,29,30)/b28-13+.
What are the key properties of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 552.25 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 126368958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).