2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid

C21H25BrN2O5 — CID 66528754

IUPAC2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H25BrN2O5/c1-4-28-18-10-15(11-23-14(3)21(26)27)9-17(22)20(18)29-12-19(25)24-16-7-5-13(2)6-8-16/h5-10,14,23H,4,11-12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyGIASCMKMXPWHLK-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.74
Rot. Bonds10

About 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid

2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid (PubChem CID 66528754) has the molecular formula C21H25BrN2O5 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
PubChem CID66528754
Molecular FormulaC21H25BrN2O5
Molecular Weight465.34 g/mol
Exact Mass464.09
IUPAC Name2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H25BrN2O5/c1-4-28-18-10-15(11-23-14(3)21(26)27)9-17(22)20(18)29-12-19(25)24-16-7-5-13(2)6-8-16/h5-10,14,23H,4,11-12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyGIASCMKMXPWHLK-UHFFFAOYSA-N
XLogP3.74
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid 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

2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528291
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
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-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126256661
2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539326
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 124546901
2-[4-[[[(2S)-butan-2-yl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51993011

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid (CID 66528754) is 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid is CCOc1cc(CNC(C)C(=O)O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
The InChIKey is GIASCMKMXPWHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O5/c1-4-28-18-10-15(11-23-14(3)21(26)27)9-17(22)20(18)29-12-19(25)24-16-7-5-13(2)6-8-16/h5-10,14,23H,4,11-12H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid has a molecular weight of 465.34 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66528754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).