2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C24H23BrN2O5 — CID 66543477

IUPAC2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(Br)c(CNc2ccc3c(c2)OCO3)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H23BrN2O5/c1-15-3-5-16(6-4-15)27-23(28)13-30-24-18(19(25)8-10-21(24)29-2)12-26-17-7-9-20-22(11-17)32-14-31-20/h3-11,26H,12-14H2,1-2H3,(H,27,28)
InChIKeyBDSHRHFQSFCMHN-UHFFFAOYSA-N
MW499.36 g/mol
LogP5.12
Rot. Bonds8

About 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66543477) has the molecular formula C24H23BrN2O5 and a molecular weight of 499.36 g/mol. Its IUPAC name is 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66543477
Molecular FormulaC24H23BrN2O5
Molecular Weight499.36 g/mol
Exact Mass498.08
IUPAC Name2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(Br)c(CNc2ccc3c(c2)OCO3)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H23BrN2O5/c1-15-3-5-16(6-4-15)27-23(28)13-30-24-18(19(25)8-10-21(24)29-2)12-26-17-7-9-20-22(11-17)32-14-31-20/h3-11,26H,12-14H2,1-2H3,(H,27,28)
InChIKeyBDSHRHFQSFCMHN-UHFFFAOYSA-N
XLogP5.12
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66525721
2-[3-bromo-2-[(3-chloro-4-methylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543803
2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543478
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66543626
2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539326
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535207
2-[3-bromo-6-methoxy-2-[(2-morpholin-4-ylethylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539048
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethoxyphenoxy)acetamide
CID 112978494
2-(3-bromo-2-formyl-6-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 66529290
N-[4-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543880
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66543477) is 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1ccc(Br)c(CNc2ccc3c(c2)OCO3)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is BDSHRHFQSFCMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O5/c1-15-3-5-16(6-4-15)27-23(28)13-30-24-18(19(25)8-10-21(24)29-2)12-26-17-7-9-20-22(11-17)32-14-31-20/h3-11,26H,12-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 499.36 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66543477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).