N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide

C17H14Br2N4O2 — CID 6894427

IUPACN,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
SMILESO=C(CC(=O)N/N=C/c1cccc(Br)c1)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C17H14Br2N4O2/c18-14-5-1-3-12(7-14)10-20-22-16(24)9-17(25)23-21-11-13-4-2-6-15(19)8-13/h1-8,10-11H,9H2,(H,22,24)(H,23,25)/b20-10+,21-11+
InChIKeyKCVSQIGHHBGIQX-CLVAPQHMSA-N
MW466.13 g/mol
LogP3.20
Rot. Bonds6

About N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide

N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide (PubChem CID 6894427) has the molecular formula C17H14Br2N4O2 and a molecular weight of 466.13 g/mol. Its IUPAC name is N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
PubChem CID6894427
Molecular FormulaC17H14Br2N4O2
Molecular Weight466.13 g/mol
Exact Mass463.95
IUPAC NameN,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
SMILESO=C(CC(=O)N/N=C/c1cccc(Br)c1)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C17H14Br2N4O2/c18-14-5-1-3-12(7-14)10-20-22-16(24)9-17(25)23-21-11-13-4-2-6-15(19)8-13/h1-8,10-11H,9H2,(H,22,24)(H,23,25)/b20-10+,21-11+
InChIKeyKCVSQIGHHBGIQX-CLVAPQHMSA-N
XLogP3.20
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 53.20
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,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-[(E)-(3-bromophenyl)methylideneamino]-2-hydroxyacetamide
CID 5334797
N-(2-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]propanediamide
CID 3981811
N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide
CID 21211606
N'-[(Z)-(3-bromophenyl)methylideneamino]-N-methylhexanediamide
CID 6056765
N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 5139780
N-(3-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 5190370
N-[(E)-(3-bromophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5340905
N-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174
N-[(3-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 4084520
2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
CID 791925
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2,6-dimethylanilino)acetamide
CID 6078696

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide?
The IUPAC name of N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide (CID 6894427) is N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide.
What is the SMILES notation for N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide?
The canonical SMILES for N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide is O=C(CC(=O)N/N=C/c1cccc(Br)c1)N/N=C/c1cccc(Br)c1.
What is the InChIKey of N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide?
The InChIKey is KCVSQIGHHBGIQX-CLVAPQHMSA-N. The full InChI is InChI=1S/C17H14Br2N4O2/c18-14-5-1-3-12(7-14)10-20-22-16(24)9-17(25)23-21-11-13-4-2-6-15(19)8-13/h1-8,10-11H,9H2,(H,22,24)(H,23,25)/b20-10+,21-11+.
What are the key properties of N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide?
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide has a molecular weight of 466.13 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide is sourced from PubChem (CID 6894427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).