2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide

C13H15Br2N3O3 — CID 44592892

IUPAC2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide
SMILESCC(Br)C(=O)NC(=O)Nc1cccc(NC(=O)C(C)Br)c1
InChIInChI=1S/C13H15Br2N3O3/c1-7(14)11(19)16-9-4-3-5-10(6-9)17-13(21)18-12(20)8(2)15/h3-8H,1-2H3,(H,16,19)(H2,17,18,20,21)
InChIKeyLUHAXCHLXFVHAG-UHFFFAOYSA-N
MW421.09 g/mol
LogP2.84
Rot. Bonds4

About 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide

2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide (PubChem CID 44592892) has the molecular formula C13H15Br2N3O3 and a molecular weight of 421.09 g/mol. Its IUPAC name is 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide
PubChem CID44592892
Molecular FormulaC13H15Br2N3O3
Molecular Weight421.09 g/mol
Exact Mass418.95
IUPAC Name2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide
SMILESCC(Br)C(=O)NC(=O)Nc1cccc(NC(=O)C(C)Br)c1
InChIInChI=1S/C13H15Br2N3O3/c1-7(14)11(19)16-9-4-3-5-10(6-9)17-13(21)18-12(20)8(2)15/h3-8H,1-2H3,(H,16,19)(H2,17,18,20,21)
InChIKeyLUHAXCHLXFVHAG-UHFFFAOYSA-N
XLogP2.84
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.09
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[3-(methylsulfamoyl)phenyl]propanamide
CID 107903680
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 107903873
2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide
CID 107903702
2-bromo-N-[3-(3-hydroxypropyl)phenyl]propanamide
CID 107905690
2,2-dichloro-N-[3-[(2,2-dichloroacetyl)amino]phenyl]acetamide
CID 840731
2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 45265924
4-tert-butyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]benzamide
CID 163839417
N-[3-(tert-butylcarbamoylamino)phenyl]-2-methylpropanamide
CID 78894521
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
2-chloro-N-[(3-methoxyphenyl)carbamoyl]propanamide
CID 43146331
2-bromo-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 107904091

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide?
The IUPAC name of 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide (CID 44592892) is 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide is CC(Br)C(=O)NC(=O)Nc1cccc(NC(=O)C(C)Br)c1.
What is the InChIKey of 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide?
The InChIKey is LUHAXCHLXFVHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O3/c1-7(14)11(19)16-9-4-3-5-10(6-9)17-13(21)18-12(20)8(2)15/h3-8H,1-2H3,(H,16,19)(H2,17,18,20,21).
What are the key properties of 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide?
2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide has a molecular weight of 421.09 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide is sourced from PubChem (CID 44592892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).