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

C20H23BrN2O5 — CID 66528291

IUPAC2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
SMILESCOc1cc(CNC(C)C(=O)O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H23BrN2O5/c1-12-4-6-15(7-5-12)23-18(24)11-28-19-16(21)8-14(9-17(19)27-3)10-22-13(2)20(25)26/h4-9,13,22H,10-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyVJPPFFOCPDLSKJ-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.35
Rot. Bonds9

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

2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid (PubChem CID 66528291) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
PubChem CID66528291
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Name2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
SMILESCOc1cc(CNC(C)C(=O)O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H23BrN2O5/c1-12-4-6-15(7-5-12)23-18(24)11-28-19-16(21)8-14(9-17(19)27-3)10-22-13(2)20(25)26/h4-9,13,22H,10-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyVJPPFFOCPDLSKJ-UHFFFAOYSA-N
XLogP3.35
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528754
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51987236
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]-N-phenylacetamide
CID 169386318
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-formyl-6-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 19578086
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 45371704
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid (CID 66528291) is 2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid is COc1cc(CNC(C)C(=O)O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
The InChIKey is VJPPFFOCPDLSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-12-4-6-15(7-5-12)23-18(24)11-28-19-16(21)8-14(9-17(19)27-3)10-22-13(2)20(25)26/h4-9,13,22H,10-11H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid has a molecular weight of 451.32 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66528291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).