2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide

C25H27BrN2O3 — CID 126256661

IUPAC2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H27BrN2O3/c1-4-30-23-14-19(15-27-20-10-8-17(2)9-11-20)13-22(26)25(23)31-16-24(29)28-21-7-5-6-18(3)12-21/h5-14,27H,4,15-16H2,1-3H3,(H,28,29)
InChIKeyMHJTVSXMGGHVBZ-UHFFFAOYSA-N
MW483.41 g/mol
LogP6.09
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126256661) has the molecular formula C25H27BrN2O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
PubChem CID126256661
Molecular FormulaC25H27BrN2O3
Molecular Weight483.41 g/mol
Exact Mass482.12
IUPAC Name2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H27BrN2O3/c1-4-30-23-14-19(15-27-20-10-8-17(2)9-11-20)13-22(26)25(23)31-16-24(29)28-21-7-5-6-18(3)12-21/h5-14,27H,4,15-16H2,1-3H3,(H,28,29)
InChIKeyMHJTVSXMGGHVBZ-UHFFFAOYSA-N
XLogP6.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
2-[2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539484
2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539421
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528754
2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126259843
2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539326
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
2-[2-bromo-6-ethoxy-4-(phenyliminomethyl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126220525

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126256661) is 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide is CCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is MHJTVSXMGGHVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O3/c1-4-30-23-14-19(15-27-20-10-8-17(2)9-11-20)13-22(26)25(23)31-16-24(29)28-21-7-5-6-18(3)12-21/h5-14,27H,4,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 483.41 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126256661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).