2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C25H25BrN2O5 — CID 66535207

IUPAC2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H25BrN2O5/c1-16-3-6-19(7-4-16)28-25(29)14-31-24-11-20(26)18(10-22(24)30-2)13-27-12-17-5-8-21-23(9-17)33-15-32-21/h3-11,27H,12-15H2,1-2H3,(H,28,29)
InChIKeyIRNATQABAJBBFM-UHFFFAOYSA-N
MW513.39 g/mol
LogP4.80
Rot. Bonds9

About 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66535207) has the molecular formula C25H25BrN2O5 and a molecular weight of 513.39 g/mol. Its IUPAC name is 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66535207
Molecular FormulaC25H25BrN2O5
Molecular Weight513.39 g/mol
Exact Mass512.09
IUPAC Name2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H25BrN2O5/c1-16-3-6-19(7-4-16)28-25(29)14-31-24-11-20(26)18(10-22(24)30-2)13-27-12-17-5-8-21-23(9-17)33-15-32-21/h3-11,27H,12-15H2,1-2H3,(H,28,29)
InChIKeyIRNATQABAJBBFM-UHFFFAOYSA-N
XLogP4.80
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[5-bromo-4-(ethylaminomethyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535177
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535238
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66525721
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538727
2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543096
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872
2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543477
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535148
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
CID 66534334
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538401
2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]acetic acid
CID 66527897

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66535207) is 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(CNCc2ccc3c(c2)OCO3)c(Br)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is IRNATQABAJBBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O5/c1-16-3-6-19(7-4-16)28-25(29)14-31-24-11-20(26)18(10-22(24)30-2)13-27-12-17-5-8-21-23(9-17)33-15-32-21/h3-11,27H,12-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 513.39 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66535207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).