N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide

C17H16BrNO4 — CID 2582175

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16BrNO4/c1-11-6-13(18)3-5-14(11)21-9-17(20)19-8-12-2-4-15-16(7-12)23-10-22-15/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyCPAUDGASSBPEEL-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.18
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide (PubChem CID 2582175) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide
PubChem CID2582175
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16BrNO4/c1-11-6-13(18)3-5-14(11)21-9-17(20)19-8-12-2-4-15-16(7-12)23-10-22-15/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyCPAUDGASSBPEEL-UHFFFAOYSA-N
XLogP3.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 1190323
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 30715668
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 8712725
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2563855
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7981672
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide (CID 2582175) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide is Cc1cc(Br)ccc1OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide?
The InChIKey is CPAUDGASSBPEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11-6-13(18)3-5-14(11)21-9-17(20)19-8-12-2-4-15-16(7-12)23-10-22-15/h2-7H,8-10H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide has a molecular weight of 378.22 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide is sourced from PubChem (CID 2582175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).