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

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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).