N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C22H19BrN2O4 — CID 55887508

IUPACN-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccccn2)c2ccc(Br)cc2)cc2c1OCCO2
InChIInChI=1S/C22H19BrN2O4/c1-27-19-12-15(13-20-21(19)29-11-10-28-20)22(26)25(14-17-4-2-3-9-24-17)18-7-5-16(23)6-8-18/h2-9,12-13H,10-11,14H2,1H3
InChIKeyZCZPGKBJBUNCKC-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.47
Rot. Bonds5

About N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55887508) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55887508
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC NameN-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccccn2)c2ccc(Br)cc2)cc2c1OCCO2
InChIInChI=1S/C22H19BrN2O4/c1-27-19-12-15(13-20-21(19)29-11-10-28-20)22(26)25(14-17-4-2-3-9-24-17)18-7-5-16(23)6-8-18/h2-9,12-13H,10-11,14H2,1H3
InChIKeyZCZPGKBJBUNCKC-UHFFFAOYSA-N
XLogP4.47
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 55888701
N-(4-bromophenyl)-4-(dimethylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide
CID 60533673
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55594674
N-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 12559708
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 167804421
pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 38021766
N-(4-chlorophenyl)-5-[(2-methoxyphenoxy)methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 55890626
N-(2-hydroxyphenyl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 108755925
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
CID 119254930
5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51201405

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55887508) is N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)N(Cc2ccccn2)c2ccc(Br)cc2)cc2c1OCCO2.
What is the InChIKey of N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is ZCZPGKBJBUNCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-27-19-12-15(13-20-21(19)29-11-10-28-20)22(26)25(14-17-4-2-3-9-24-17)18-7-5-16(23)6-8-18/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 455.31 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-methoxy-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55887508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).