5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C21H24BrNO4 — CID 60608023

IUPAC5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOCCN(CCCc1ccccc1)C(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C21H24BrNO4/c1-25-11-10-23(9-5-8-16-6-3-2-4-7-16)21(24)17-14-18(22)20-19(15-17)26-12-13-27-20/h2-4,6-7,14-15H,5,8-13H2,1H3
InChIKeySRTQXSRHMJSHEC-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.94
Rot. Bonds8

About 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 60608023) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID60608023
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOCCN(CCCc1ccccc1)C(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C21H24BrNO4/c1-25-11-10-23(9-5-8-16-6-3-2-4-7-16)21(24)17-14-18(22)20-19(15-17)26-12-13-27-20/h2-4,6-7,14-15H,5,8-13H2,1H3
InChIKeySRTQXSRHMJSHEC-UHFFFAOYSA-N
XLogP3.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60597365
N-benzyl-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028376
N-(2-methoxyethyl)-3-(2-oxo-1,3-oxazolidin-3-yl)-N-(3-phenylpropyl)benzamide
CID 60596922
N-(3-aminopropyl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63287503
4-[2-methoxyethyl(3-phenylpropyl)carbamoyl]pyridine-2-carboxylic acid
CID 119182829
2-amino-N-(2-methoxyethyl)-N-(3-phenylpropyl)acetamide
CID 119307588
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491157
3-bromo-4-methoxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 61025267
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid
CID 131988427
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
3-bromo-4-chloro-N,N-bis(2-methoxyethyl)benzamide
CID 103841549

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 60608023) is 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COCCN(CCCc1ccccc1)C(=O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is SRTQXSRHMJSHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-25-11-10-23(9-5-8-16-6-3-2-4-7-16)21(24)17-14-18(22)20-19(15-17)26-12-13-27-20/h2-4,6-7,14-15H,5,8-13H2,1H3.
What are the key properties of 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 434.33 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 60608023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).