N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide

C17H16BrN3O3 — CID 5139780

IUPACN'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2cccc(Br)c2)cc1
InChIInChI=1S/C17H16BrN3O3/c1-24-15-7-5-14(6-8-15)20-16(22)10-17(23)21-19-11-12-3-2-4-13(18)9-12/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyJIPNRIQLGLOHTB-UHFFFAOYSA-N
MW390.24 g/mol
LogP2.94
Rot. Bonds6

About N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide

N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (PubChem CID 5139780) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
PubChem CID5139780
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC NameN'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2cccc(Br)c2)cc1
InChIInChI=1S/C17H16BrN3O3/c1-24-15-7-5-14(6-8-15)20-16(22)10-17(23)21-19-11-12-3-2-4-13(18)9-12/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyJIPNRIQLGLOHTB-UHFFFAOYSA-N
XLogP2.94
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide
CID 5156637
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788590
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 4014434
N-(3-methoxyphenyl)-N'-[(3-methoxyphenyl)methylideneamino]propanediamide
CID 4042396
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788584
N-(2-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]propanediamide
CID 3981811
N-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-(4-ethoxyphenyl)-N'-[(3-hydroxyphenyl)methylideneamino]propanediamide
CID 4299291
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (CID 5139780) is N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is COc1ccc(NC(=O)CC(=O)NN=Cc2cccc(Br)c2)cc1.
What is the InChIKey of N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The InChIKey is JIPNRIQLGLOHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-24-15-7-5-14(6-8-15)20-16(22)10-17(23)21-19-11-12-3-2-4-13(18)9-12/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide has a molecular weight of 390.24 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is sourced from PubChem (CID 5139780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).