N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide

C13H14BrN3O2 — CID 5334849

IUPACN'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O2/c1-2-6-15-12(18)8-13(19)17-16-9-10-4-3-5-11(14)7-10/h2-5,7,9H,1,6,8H2,(H,15,18)(H,17,19)/b16-9+
InChIKeyHZNSLMYSUFUODF-CXUHLZMHSA-N
MW324.18 g/mol
LogP1.59
Rot. Bonds6

About N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide

N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide (PubChem CID 5334849) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide
PubChem CID5334849
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC NameN'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O2/c1-2-6-15-12(18)8-13(19)17-16-9-10-4-3-5-11(14)7-10/h2-5,7,9H,1,6,8H2,(H,15,18)(H,17,19)/b16-9+
InChIKeyHZNSLMYSUFUODF-CXUHLZMHSA-N
XLogP1.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.59
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The IUPAC name of N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide (CID 5334849) is N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)N/N=C/c1cccc(Br)c1.
What is the InChIKey of N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The InChIKey is HZNSLMYSUFUODF-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-2-6-15-12(18)8-13(19)17-16-9-10-4-3-5-11(14)7-10/h2-5,7,9H,1,6,8H2,(H,15,18)(H,17,19)/b16-9+.
What are the key properties of N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide?
N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide has a molecular weight of 324.18 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enylpropanediamide is sourced from PubChem (CID 5334849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).