5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride

C17H21BrClN3O3 — CID 119432173

IUPAC5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1.Cl
InChIInChI=1S/C17H20BrN3O3.ClH/c1-19-10-5-11-20-16(22)12-6-3-4-7-13(12)21(2)17(23)14-8-9-15(18)24-14;/h3-4,6-9,19H,5,10-11H2,1-2H3,(H,20,22);1H
InChIKeyYMRAPWIJAKUPIL-UHFFFAOYSA-N
MW430.73 g/mol
LogP3.08
Rot. Bonds7

About 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride

5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride (PubChem CID 119432173) has the molecular formula C17H21BrClN3O3 and a molecular weight of 430.73 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride
PubChem CID119432173
Molecular FormulaC17H21BrClN3O3
Molecular Weight430.73 g/mol
Exact Mass429.05
IUPAC Name5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1.Cl
InChIInChI=1S/C17H20BrN3O3.ClH/c1-19-10-5-11-20-16(22)12-6-3-4-7-13(12)21(2)17(23)14-8-9-15(18)24-14;/h3-4,6-9,19H,5,10-11H2,1-2H3,(H,20,22);1H
InChIKeyYMRAPWIJAKUPIL-UHFFFAOYSA-N
XLogP3.08
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride?
The IUPAC name of 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride (CID 119432173) is 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride?
The canonical SMILES for 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride is CNCCCNC(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1.Cl.
What is the InChIKey of 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride?
The InChIKey is YMRAPWIJAKUPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3.ClH/c1-19-10-5-11-20-16(22)12-6-3-4-7-13(12)21(2)17(23)14-8-9-15(18)24-14;/h3-4,6-9,19H,5,10-11H2,1-2H3,(H,20,22);1H.
What are the key properties of 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride?
5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride has a molecular weight of 430.73 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride is sourced from PubChem (CID 119432173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).