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

C25H27BrN2O3 — CID 66543096

IUPAC2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2ccc(C)c(C)c2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H27BrN2O3/c1-16-5-8-20(9-6-16)28-25(29)15-31-24-13-22(26)19(12-23(24)30-4)14-27-21-10-7-17(2)18(3)11-21/h5-13,27H,14-15H2,1-4H3,(H,28,29)
InChIKeySRWRUNXWMKVSPO-UHFFFAOYSA-N
MW483.41 g/mol
LogP6.01
Rot. Bonds8

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

2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66543096) has the molecular formula C25H27BrN2O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66543096
Molecular FormulaC25H27BrN2O3
Molecular Weight483.41 g/mol
Exact Mass482.12
IUPAC Name2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2ccc(C)c(C)c2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H27BrN2O3/c1-16-5-8-20(9-6-16)28-25(29)15-31-24-13-22(26)19(12-23(24)30-4)14-27-21-10-7-17(2)18(3)11-21/h5-13,27H,14-15H2,1-4H3,(H,28,29)
InChIKeySRWRUNXWMKVSPO-UHFFFAOYSA-N
XLogP6.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-4-(ethylaminomethyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535177
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538727
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535148
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535238
5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66541311
2-[4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 4019800
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535207
2-[5-chloro-4-[(4-fluoroanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542345
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66530594

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66543096) is 2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(CNc2ccc(C)c(C)c2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is SRWRUNXWMKVSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O3/c1-16-5-8-20(9-6-16)28-25(29)15-31-24-13-22(26)19(12-23(24)30-4)14-27-21-10-7-17(2)18(3)11-21/h5-13,27H,14-15H2,1-4H3,(H,28,29).
What are the key properties of 2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 483.41 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).