5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H21BrN2O4 — CID 52815228

IUPAC5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCCOc1ncccc1CNC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C19H21BrN2O4/c1-2-3-7-26-19-13(5-4-6-21-19)12-22-18(23)14-10-15(20)17-16(11-14)24-8-9-25-17/h4-6,10-11H,2-3,7-9,12H2,1H3,(H,22,23)
InChIKeyVQDVHTVJTVLOBL-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.72
Rot. Bonds7

About 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 52815228) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID52815228
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCCOc1ncccc1CNC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C19H21BrN2O4/c1-2-3-7-26-19-13(5-4-6-21-19)12-22-18(23)14-10-15(20)17-16(11-14)24-8-9-25-17/h4-6,10-11H,2-3,7-9,12H2,1H3,(H,22,23)
InChIKeyVQDVHTVJTVLOBL-UHFFFAOYSA-N
XLogP3.72
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
3,5-dibromo-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 103907640
N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119665147
3,4,5-triethoxy-N-[(2-ethoxy-3-pyridinyl)methyl]benzamide
CID 30832504
N-[(2-butoxy-3-pyridinyl)methyl]but-2-enamide
CID 126809112
(4R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 126840794
(2R)-N-[(2-butoxy-3-pyridinyl)methyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 126829299
N-[(2-butoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 52760208
2-(3-bromophenyl)-N-[(2-propoxy-3-pyridinyl)methyl]acetamide
CID 60616135
3,5-difluoro-N-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]benzamide
CID 55803628
3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249707
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120651714

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 52815228) is 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCCCOc1ncccc1CNC(=O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is VQDVHTVJTVLOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-2-3-7-26-19-13(5-4-6-21-19)12-22-18(23)14-10-15(20)17-16(11-14)24-8-9-25-17/h4-6,10-11H,2-3,7-9,12H2,1H3,(H,22,23).
What are the key properties of 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 421.29 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 52815228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).