6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H20BrNO3 — CID 56728788

IUPAC6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCC(NC(=O)c1cc2c(cc1Br)OCCO2)c1ccccc1
InChIInChI=1S/C19H20BrNO3/c1-2-6-16(13-7-4-3-5-8-13)21-19(22)14-11-17-18(12-15(14)20)24-10-9-23-17/h3-5,7-8,11-12,16H,2,6,9-10H2,1H3,(H,21,22)
InChIKeyPGJUWMHDQAKCEV-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.49
Rot. Bonds5

About 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 56728788) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID56728788
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCC(NC(=O)c1cc2c(cc1Br)OCCO2)c1ccccc1
InChIInChI=1S/C19H20BrNO3/c1-2-6-16(13-7-4-3-5-8-13)21-19(22)14-11-17-18(12-15(14)20)24-10-9-23-17/h3-5,7-8,11-12,16H,2,6,9-10H2,1H3,(H,21,22)
InChIKeyPGJUWMHDQAKCEV-UHFFFAOYSA-N
XLogP4.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728794
2-bromo-5-fluoro-N-(1-phenylbutyl)benzamide
CID 60667425
2-bromo-4-chloro-N-(1-phenylbutyl)benzamide
CID 107988137
2-bromo-N-(1-phenylbutyl)-5-sulfamoylbenzamide
CID 42940472
3-bromo-N-(1-phenylbutyl)benzamide
CID 60654945
3-bromo-4-methyl-N-(1-phenylbutyl)benzamide
CID 81457666
4-bromo-3-fluoro-N-(1-phenylbutyl)benzamide
CID 63524586
2-amino-5-fluoro-N-(1-phenylbutyl)benzamide
CID 43708581
N-[(1R)-1-phenylbutyl]furan-2-carboxamide
CID 29086850
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
2-fluoro-N-(1-phenylbutyl)pyridine-3-carboxamide
CID 107358466
3-ethyl-1-methyl-N-(1-phenylbutyl)pyrazole-4-carboxamide
CID 166195891

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 56728788) is 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCCC(NC(=O)c1cc2c(cc1Br)OCCO2)c1ccccc1.
What is the InChIKey of 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is PGJUWMHDQAKCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-2-6-16(13-7-4-3-5-8-13)21-19(22)14-11-17-18(12-15(14)20)24-10-9-23-17/h3-5,7-8,11-12,16H,2,6,9-10H2,1H3,(H,21,22).
What are the key properties of 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 390.28 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 56728788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).