N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide

C20H22Br2N2O3 — CID 19208092

IUPACN-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide
SMILESCCOc1ccc(Br)cc1/C=N/NC(=O)CCCOc1ccc(C)cc1Br
InChIInChI=1S/C20H22Br2N2O3/c1-3-26-18-9-7-16(21)12-15(18)13-23-24-20(25)5-4-10-27-19-8-6-14(2)11-17(19)22/h6-9,11-13H,3-5,10H2,1-2H3,(H,24,25)/b23-13+
InChIKeyHTDPTUBOJOECDA-YDZHTSKRSA-N
MW498.22 g/mol
LogP5.23
Rot. Bonds9

About N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide

N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide (PubChem CID 19208092) has the molecular formula C20H22Br2N2O3 and a molecular weight of 498.22 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide
PubChem CID19208092
Molecular FormulaC20H22Br2N2O3
Molecular Weight498.22 g/mol
Exact Mass496.00
IUPAC NameN-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide
SMILESCCOc1ccc(Br)cc1/C=N/NC(=O)CCCOc1ccc(C)cc1Br
InChIInChI=1S/C20H22Br2N2O3/c1-3-26-18-9-7-16(21)12-15(18)13-23-24-20(25)5-4-10-27-19-8-6-14(2)11-17(19)22/h6-9,11-13H,3-5,10H2,1-2H3,(H,24,25)/b23-13+
InChIKeyHTDPTUBOJOECDA-YDZHTSKRSA-N
XLogP5.23
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.22
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-methylphenoxy)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]butanamide
CID 19208062
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143803
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(2-ethoxyphenyl)methylideneamino]butanamide
CID 19208224
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(2-bromo-4-propylphenoxy)acetamide
CID 19208470
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126235669
N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3969618
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-bromophenyl)methylideneamino]butanamide
CID 19208191

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide?
The IUPAC name of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide (CID 19208092) is N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide?
The canonical SMILES for N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide is CCOc1ccc(Br)cc1/C=N/NC(=O)CCCOc1ccc(C)cc1Br.
What is the InChIKey of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide?
The InChIKey is HTDPTUBOJOECDA-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H22Br2N2O3/c1-3-26-18-9-7-16(21)12-15(18)13-23-24-20(25)5-4-10-27-19-8-6-14(2)11-17(19)22/h6-9,11-13H,3-5,10H2,1-2H3,(H,24,25)/b23-13+.
What are the key properties of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide?
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide has a molecular weight of 498.22 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide is sourced from PubChem (CID 19208092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).