3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide

C22H17BrN2O4 — CID 2220429

IUPAC3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H17BrN2O4/c23-16-3-1-2-15(12-16)22(27)24-17-6-4-14(5-7-17)21(26)25-18-8-9-19-20(13-18)29-11-10-28-19/h1-9,12-13H,10-11H2,(H,24,27)(H,25,26)
InChIKeyMFOXRCWBWSEEDP-UHFFFAOYSA-N
MW453.29 g/mol
LogP4.72
Rot. Bonds4

About 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide

3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide (PubChem CID 2220429) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
PubChem CID2220429
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H17BrN2O4/c23-16-3-1-2-15(12-16)22(27)24-17-6-4-14(5-7-17)21(26)25-18-8-9-19-20(13-18)29-11-10-28-19/h1-9,12-13H,10-11H2,(H,24,27)(H,25,26)
InChIKeyMFOXRCWBWSEEDP-UHFFFAOYSA-N
XLogP4.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(3-bromophenyl)-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 108987680
3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 61095483
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethylbutanoylamino)benzamide
CID 2218416
3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 43333468
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 9191529
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 103751678
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052638

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide (CID 2220429) is 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide?
The InChIKey is MFOXRCWBWSEEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c23-16-3-1-2-15(12-16)22(27)24-17-6-4-14(5-7-17)21(26)25-18-8-9-19-20(13-18)29-11-10-28-19/h1-9,12-13H,10-11H2,(H,24,27)(H,25,26).
What are the key properties of 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide?
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide has a molecular weight of 453.29 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 2220429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).