N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide

C23H20BrN3O3 — CID 6874211

IUPACN-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Br)c1)N/N=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H20BrN3O3/c24-18-7-5-8-19(15-18)26-22(28)12-13-23(29)27-25-16-17-6-4-11-21(14-17)30-20-9-2-1-3-10-20/h1-11,14-16H,12-13H2,(H,26,28)(H,27,29)/b25-16+
InChIKeyYAJVYADFLLJTPU-PCLIKHOPSA-N
MW466.34 g/mol
LogP5.11
Rot. Bonds8

About N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide

N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide (PubChem CID 6874211) has the molecular formula C23H20BrN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide
PubChem CID6874211
Molecular FormulaC23H20BrN3O3
Molecular Weight466.34 g/mol
Exact Mass465.07
IUPAC NameN-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Br)c1)N/N=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H20BrN3O3/c24-18-7-5-8-19(15-18)26-22(28)12-13-23(29)27-25-16-17-6-4-11-21(14-17)30-20-9-2-1-3-10-20/h1-11,14-16H,12-13H2,(H,26,28)(H,27,29)/b25-16+
InChIKeyYAJVYADFLLJTPU-PCLIKHOPSA-N
XLogP5.11
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 5190370
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174
2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 2261301
2-(3-methylanilino)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 4537555
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17048467
4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide
CID 5331391
N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide
CID 126166086
N-[(3-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 4084520
N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
CID 126157759
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide (CID 6874211) is N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cccc(Br)c1)N/N=C/c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide?
The InChIKey is YAJVYADFLLJTPU-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H20BrN3O3/c24-18-7-5-8-19(15-18)26-22(28)12-13-23(29)27-25-16-17-6-4-11-21(14-17)30-20-9-2-1-3-10-20/h1-11,14-16H,12-13H2,(H,26,28)(H,27,29)/b25-16+.
What are the key properties of N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide?
N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide has a molecular weight of 466.34 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 6874211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).