4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide

C17H18BrN3O — CID 5331391

IUPAC4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide
SMILESO=C(CCCNc1ccccc1)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O/c18-15-7-4-6-14(12-15)13-20-21-17(22)10-5-11-19-16-8-2-1-3-9-16/h1-4,6-9,12-13,19H,5,10-11H2,(H,21,22)/b20-13+
InChIKeySPQTXYBWCPWQSD-DEDYPNTBSA-N
MW360.26 g/mol
LogP3.79
Rot. Bonds7

About 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide

4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide (PubChem CID 5331391) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide
PubChem CID5331391
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide
SMILESO=C(CCCNc1ccccc1)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O/c18-15-7-4-6-14(12-15)13-20-21-17(22)10-5-11-19-16-8-2-1-3-9-16/h1-4,6-9,12-13,19H,5,10-11H2,(H,21,22)/b20-13+
InChIKeySPQTXYBWCPWQSD-DEDYPNTBSA-N
XLogP3.79
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-(3-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 5190370
N-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N'-[(Z)-(3-bromophenyl)methylideneamino]-N-methylhexanediamide
CID 6056765
N-(benzylideneamino)-4-(4-methylanilino)butanamide
CID 3551130
N-[(Z)-(3-bromophenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 6005980
N-[(E)-(3-bromophenyl)methylideneamino]-2-hydroxyacetamide
CID 5334797
(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 40650959
4-anilino-N-[(Z)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 136794094
N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide
CID 6874211
N-[(3-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 4084520

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide?
The IUPAC name of 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide (CID 5331391) is 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide?
The canonical SMILES for 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide is O=C(CCCNc1ccccc1)N/N=C/c1cccc(Br)c1.
What is the InChIKey of 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide?
The InChIKey is SPQTXYBWCPWQSD-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H18BrN3O/c18-15-7-4-6-14(12-15)13-20-21-17(22)10-5-11-19-16-8-2-1-3-9-16/h1-4,6-9,12-13,19H,5,10-11H2,(H,21,22)/b20-13+.
What are the key properties of 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide?
4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide has a molecular weight of 360.26 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide is sourced from PubChem (CID 5331391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).