2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C29H34N2O5 — CID 46890417

IUPAC2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(CN(CC(=O)Nc2ccc(C)cc2C)Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C29H34N2O5/c1-20-6-15-26(21(2)16-20)30-27(32)19-31(17-22-7-11-24(35-5)12-8-22)18-23-9-13-25(14-10-23)36-29(3,4)28(33)34/h6-16H,17-19H2,1-5H3,(H,30,32)(H,33,34)
InChIKeyFKRNCCUIXAQJMV-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.19
Rot. Bonds11

About 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 46890417) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID46890417
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(CN(CC(=O)Nc2ccc(C)cc2C)Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C29H34N2O5/c1-20-6-15-26(21(2)16-20)30-27(32)19-31(17-22-7-11-24(35-5)12-8-22)18-23-9-13-25(14-10-23)36-29(3,4)28(33)34/h6-16H,17-19H2,1-5H3,(H,30,32)(H,33,34)
InChIKeyFKRNCCUIXAQJMV-UHFFFAOYSA-N
XLogP5.19
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 46890417) is 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is COc1ccc(CN(CC(=O)Nc2ccc(C)cc2C)Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is FKRNCCUIXAQJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-20-6-15-26(21(2)16-20)30-27(32)19-31(17-22-7-11-24(35-5)12-8-22)18-23-9-13-25(14-10-23)36-29(3,4)28(33)34/h6-16H,17-19H2,1-5H3,(H,30,32)(H,33,34).
What are the key properties of 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 490.60 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 46890417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).