2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide

C17H16BrNO4 — CID 45147847

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Oc2ccc3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-10-3-5-14(13(18)7-10)19-17(20)11(2)23-12-4-6-15-16(8-12)22-9-21-15/h3-8,11H,9H2,1-2H3,(H,19,20)
InChIKeyYOARPIYUTGVJGR-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.89
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide

2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide (PubChem CID 45147847) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide
PubChem CID45147847
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Oc2ccc3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-10-3-5-14(13(18)7-10)19-17(20)11(2)23-12-4-6-15-16(8-12)22-9-21-15/h3-8,11H,9H2,1-2H3,(H,19,20)
InChIKeyYOARPIYUTGVJGR-UHFFFAOYSA-N
XLogP3.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-(3,4-difluorophenoxy)propanamide
CID 55424008
N-(2-bromo-4-methylphenyl)-2-(4-phenylphenoxy)propanamide
CID 2969056
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide
CID 837344
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519394
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519395
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2-(1,3-benzodioxol-5-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 45147873
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide (CID 45147847) is 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Oc2ccc3c(c2)OCO3)c(Br)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide?
The InChIKey is YOARPIYUTGVJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-10-3-5-14(13(18)7-10)19-17(20)11(2)23-12-4-6-15-16(8-12)22-9-21-15/h3-8,11H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide?
2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide has a molecular weight of 378.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide is sourced from PubChem (CID 45147847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).