5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide

C21H17BrN2O5 — CID 2945325

IUPAC5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C21H17BrN2O5/c22-19-10-9-18(29-19)21(26)24-14-7-5-13(6-8-14)20(25)23-11-15-12-27-16-3-1-2-4-17(16)28-15/h1-10,15H,11-12H2,(H,23,25)(H,24,26)
InChIKeyPOZUWQSAPIFLEM-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.86
Rot. Bonds5

About 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide

5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide (PubChem CID 2945325) has the molecular formula C21H17BrN2O5 and a molecular weight of 457.28 g/mol. Its IUPAC name is 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
PubChem CID2945325
Molecular FormulaC21H17BrN2O5
Molecular Weight457.28 g/mol
Exact Mass456.03
IUPAC Name5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C21H17BrN2O5/c22-19-10-9-18(29-19)21(26)24-14-7-5-13(6-8-14)20(25)23-11-15-12-27-16-3-1-2-4-17(16)28-15/h1-10,15H,11-12H2,(H,23,25)(H,24,26)
InChIKeyPOZUWQSAPIFLEM-UHFFFAOYSA-N
XLogP3.86
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 2197267
2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
CID 2197223
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
CID 100577677
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide (CID 2945325) is 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide is O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide?
The InChIKey is POZUWQSAPIFLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5/c22-19-10-9-18(29-19)21(26)24-14-7-5-13(6-8-14)20(25)23-11-15-12-27-16-3-1-2-4-17(16)28-15/h1-10,15H,11-12H2,(H,23,25)(H,24,26).
What are the key properties of 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide?
5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide has a molecular weight of 457.28 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 2945325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).