5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide

C22H17BrN2O3 — CID 55929010

IUPAC5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NCC#Cc1ccccc1
InChIInChI=1S/C22H17BrN2O3/c1-25(22(27)19-13-14-20(23)28-19)18-12-6-5-11-17(18)21(26)24-15-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-14H,15H2,1H3,(H,24,26)
InChIKeyXHZSSYXZIOTBCT-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.10
Rot. Bonds4

About 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide

5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide (PubChem CID 55929010) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide
PubChem CID55929010
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NCC#Cc1ccccc1
InChIInChI=1S/C22H17BrN2O3/c1-25(22(27)19-13-14-20(23)28-19)18-12-6-5-11-17(18)21(26)24-15-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-14H,15H2,1H3,(H,24,26)
InChIKeyXHZSSYXZIOTBCT-UHFFFAOYSA-N
XLogP4.10
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4683297
5-bromo-N-methyl-N-[2-(3-phenoxypropylcarbamoyl)phenyl]furan-2-carboxamide
CID 55928894
5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride
CID 119432173
5-bromo-N-[2-[2-(2-fluorophenyl)ethylcarbamoyl]phenyl]-N-methylfuran-2-carboxamide
CID 55791443
5-bromo-N-[2-[[4-(carbamoylamino)phenyl]methylcarbamoyl]phenyl]-N-methylfuran-2-carboxamide
CID 112838198
N-[2-[[(2S)-1-aminopropan-2-yl]carbamoyl]phenyl]-5-bromo-N-methylfuran-2-carboxamide;hydrochloride
CID 120507749
5-bromo-N-methyl-N-[2-[(4-methylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55786676
5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide
CID 55981246
5-bromo-N-[2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoyl)phenyl]-N-methylfuran-2-carboxamide
CID 55965542
5-bromo-N-[2-[2-(3-chlorophenyl)ethylcarbamoyl]phenyl]-N-methylfuran-2-carboxamide
CID 55791780
5-bromo-N-[2-[(2,3-dimethylphenyl)carbamoyl]phenyl]-N-methylfuran-2-carboxamide
CID 55786558
5-bromo-N-methyl-N-[2-[methyl(3,3,3-trifluoropropyl)carbamoyl]phenyl]furan-2-carboxamide
CID 56548421

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide (CID 55929010) is 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide is CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NCC#Cc1ccccc1.
What is the InChIKey of 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide?
The InChIKey is XHZSSYXZIOTBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c1-25(22(27)19-13-14-20(23)28-19)18-12-6-5-11-17(18)21(26)24-15-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-14H,15H2,1H3,(H,24,26).
What are the key properties of 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide?
5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide has a molecular weight of 437.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 55929010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).