2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid

C28H31ClN2O3 — CID 67537777

IUPAC2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCN(c1cccc(-c2cc(C)c(C(=O)NC(C)(C)C(=O)O)c(C)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C28H31ClN2O3/c1-7-31(23-11-12-24(29)17(2)15-23)22-10-8-9-20(16-22)21-13-18(3)25(19(4)14-21)26(32)30-28(5,6)27(33)34/h8-16H,7H2,1-6H3,(H,30,32)(H,33,34)
InChIKeyURFORDRVFJBEFG-UHFFFAOYSA-N
MW479.02 g/mol
LogP6.68
Rot. Bonds7

About 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid

2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid (PubChem CID 67537777) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid
PubChem CID67537777
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Name2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCN(c1cccc(-c2cc(C)c(C(=O)NC(C)(C)C(=O)O)c(C)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C28H31ClN2O3/c1-7-31(23-11-12-24(29)17(2)15-23)22-10-8-9-20(16-22)21-13-18(3)25(19(4)14-21)26(32)30-28(5,6)27(33)34/h8-16H,7H2,1-6H3,(H,30,32)(H,33,34)
InChIKeyURFORDRVFJBEFG-UHFFFAOYSA-N
XLogP6.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538163
1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid
CID 59393854
(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid
CID 59393788
1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid
CID 67538564
N-tert-butyl-5-(N-ethyl-3-methylanilino)pyridine-2-carboxamide
CID 109195162
2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187607
2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538028
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
2-[[2-[3-(4-chlorophenyl)phenyl]acetyl]amino]-2-methylpropanoic acid
CID 134589022
ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate
CID 68547399
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261366
2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 119187898

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid (CID 67537777) is 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid is CCN(c1cccc(-c2cc(C)c(C(=O)NC(C)(C)C(=O)O)c(C)c2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid?
The InChIKey is URFORDRVFJBEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-7-31(23-11-12-24(29)17(2)15-23)22-10-8-9-20(16-22)21-13-18(3)25(19(4)14-21)26(32)30-28(5,6)27(33)34/h8-16H,7H2,1-6H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid?
2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid has a molecular weight of 479.02 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 67537777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).