N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide

C13H16BrN3O3 — CID 108528915

IUPACN'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide
SMILESCc1cc(NC(=O)C(=O)N(C=O)CCCN)ccc1Br
InChIInChI=1S/C13H16BrN3O3/c1-9-7-10(3-4-11(9)14)16-12(19)13(20)17(8-18)6-2-5-15/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,19)
InChIKeyLKXXIYKHJIGLGE-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.03
Rot. Bonds5

About N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide

N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide (PubChem CID 108528915) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide
PubChem CID108528915
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC NameN'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide
SMILESCc1cc(NC(=O)C(=O)N(C=O)CCCN)ccc1Br
InChIInChI=1S/C13H16BrN3O3/c1-9-7-10(3-4-11(9)14)16-12(19)13(20)17(8-18)6-2-5-15/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,19)
InChIKeyLKXXIYKHJIGLGE-UHFFFAOYSA-N
XLogP1.03
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-aminopropyl)-N'-formyl-N-(4-iodophenyl)oxamide
CID 108528869
ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate
CID 108500130
N'-(3-aminopropyl)-N-(2,4-dimethylphenyl)-N'-formyloxamide
CID 108515462
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
N-(3-aminopropyl)-N-[(3-methylphenyl)carbamoyl]formamide
CID 108887986
2-[2-aminoethyl(methyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 55103559
N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 47148089
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
N-(4-bromo-3-methylphenyl)-N'-(2,6-dimethylphenyl)oxamide
CID 108532418
2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 43135768
1-(4-bromo-3-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108992661
N'-(4-bromo-3-methylphenyl)-N-(5-hydroxypentyl)oxamide
CID 108525873

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide?
The IUPAC name of N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide (CID 108528915) is N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide.
What is the SMILES notation for N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide?
The canonical SMILES for N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide is Cc1cc(NC(=O)C(=O)N(C=O)CCCN)ccc1Br.
What is the InChIKey of N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide?
The InChIKey is LKXXIYKHJIGLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-9-7-10(3-4-11(9)14)16-12(19)13(20)17(8-18)6-2-5-15/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,19).
What are the key properties of N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide?
N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide has a molecular weight of 342.19 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N-(4-bromo-3-methylphenyl)-N'-formyloxamide is sourced from PubChem (CID 108528915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).