N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide

C14H18BrN3O2 — CID 5334248

IUPACN'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide
SMILESCC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c1-10(2)8-16-13(19)7-14(20)18-17-9-11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,18,20)/b17-9+
InChIKeyKCEKHRFTPRTHOT-RQZCQDPDSA-N
MW340.22 g/mol
LogP2.06
Rot. Bonds6

About N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide

N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide (PubChem CID 5334248) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide
PubChem CID5334248
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC NameN'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide
SMILESCC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c1-10(2)8-16-13(19)7-14(20)18-17-9-11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,18,20)/b17-9+
InChIKeyKCEKHRFTPRTHOT-RQZCQDPDSA-N
XLogP2.06
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.06
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'}

Analyze N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide?
The IUPAC name of N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide (CID 5334248) is N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide.
What is the SMILES notation for N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide?
The canonical SMILES for N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide is CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide?
The InChIKey is KCEKHRFTPRTHOT-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-10(2)8-16-13(19)7-14(20)18-17-9-11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,18,20)/b17-9+.
What are the key properties of N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide?
N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide has a molecular weight of 340.22 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methylpropyl)propanediamide is sourced from PubChem (CID 5334248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).