N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide

C16H14BrN3O2 — CID 3998182

IUPACN'-(benzylideneamino)-N-(2-bromophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1Br)NN=Cc1ccccc1
InChIInChI=1S/C16H14BrN3O2/c17-13-8-4-5-9-14(13)19-15(21)10-16(22)20-18-11-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,21)(H,20,22)
InChIKeyZHECZNYGXIDHRM-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.93
Rot. Bonds5

About N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide

N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide (PubChem CID 3998182) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide.

Molecular Properties

Compound NameN'-(benzylideneamino)-N-(2-bromophenyl)propanediamide
PubChem CID3998182
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC NameN'-(benzylideneamino)-N-(2-bromophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1Br)NN=Cc1ccccc1
InChIInChI=1S/C16H14BrN3O2/c17-13-8-4-5-9-14(13)19-15(21)10-16(22)20-18-11-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,21)(H,20,22)
InChIKeyZHECZNYGXIDHRM-UHFFFAOYSA-N
XLogP2.93
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]propanediamide
CID 3981811
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 3398684
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6018291
N-(2-bromophenyl)-N'-[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5244013
methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5196442
N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide
CID 171980633
N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide
CID 5156637
N'-[(4-chlorophenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3985918
N-(2-bromophenyl)-N'-[(Z)-(4-methylphenyl)methylideneamino]oxamide
CID 6273720
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 5136031
N-(2-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135679858

Frequently Asked Questions

What is the IUPAC name of N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide?
The IUPAC name of N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide (CID 3998182) is N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide.
What is the SMILES notation for N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide?
The canonical SMILES for N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide is O=C(CC(=O)Nc1ccccc1Br)NN=Cc1ccccc1.
What is the InChIKey of N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide?
The InChIKey is ZHECZNYGXIDHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-13-8-4-5-9-14(13)19-15(21)10-16(22)20-18-11-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,21)(H,20,22).
What are the key properties of N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide?
N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide has a molecular weight of 360.21 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide is sourced from PubChem (CID 3998182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).