N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide

C13H16BrN3O2 — CID 5334520

IUPACN'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O2/c1-9(2)16-12(18)7-13(19)17-15-8-10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)/b15-8+
InChIKeyNAGQNCSLJYIDSC-OVCLIPMQSA-N
MW326.19 g/mol
LogP1.81
Rot. Bonds5

About N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide

N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide (PubChem CID 5334520) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide
PubChem CID5334520
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O2/c1-9(2)16-12(18)7-13(19)17-15-8-10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)/b15-8+
InChIKeyNAGQNCSLJYIDSC-OVCLIPMQSA-N
XLogP1.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.81
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

2-[N'-(4-Bromo-benzylidene)-hydrazino]-N,N-diethyl-2-oxo-acetamide
CID 5333276
3-[2-(4-bromobenzylidene)hydrazino]-N-isobutyl-3-oxopropanamide
CID 5334248
N-allyl-3-[2-(3-bromobenzylidene)hydrazino]-3-oxopropanamide
CID 5334849
3-[2-(4-fluorobenzylidene)hydrazino]-N-isopropyl-3-oxopropanamide
CID 5335192
2-(Benzylidene-hydrazinocarbonyl)-N-cyclohexyl-acetamide
CID 9563175
2-(4-Fluoro-benzylidene-hydrazinocarbonyl)-N-isobutyl-acetamide
CID 9591591
N-allyl-3-[2-(3-methylbenzylidene)hydrazino]-3-oxopropanamide
CID 9725894
2-(2-Fluoro-benzylidene-hydrazinocarbonyl)-N-isopropyl-acetamide
CID 9591599
2-[2-(3-bromobenzylidene)hydrazino]-N-butyl-2-oxoacetamide
CID 9725860
2-[N'-(4-Bromo-benzylidene)-hydrazino]-N-tert-butyl-2-oxo-acetamide
CID 5339218
N'-(4-bromobenzylidene)-3-(1-piperidinyl)propanohydrazide
CID 5346912
2-[2-(4-bromobenzylidene)hydrazino]-N-methyl-2-oxoacetamide
CID 9725870

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
The IUPAC name of N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide (CID 5334520) is N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide.
What is the SMILES notation for N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
The canonical SMILES for N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide is CC(C)NC(=O)CC(=O)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
The InChIKey is NAGQNCSLJYIDSC-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-9(2)16-12(18)7-13(19)17-15-8-10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)/b15-8+.
What are the key properties of N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
N'-[(E)-(4-bromophenyl)methylideneamino]-N-propan-2-ylpropanediamide has a molecular weight of 326.19 g/mol, XLogP of 1.81, 5 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-propan-2-ylpropanediamide is sourced from PubChem (CID 5334520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).