2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid

C21H26N2O3 — CID 84556582

IUPAC2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCc1ccccc1NCc1cccc(C(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C21H26N2O3/c1-4-16-9-5-6-11-18(16)22-13-15-8-7-10-17(12-15)20(24)23-19(14(2)3)21(25)26/h5-12,14,19,22H,4,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyWJMCOOJQXCLSLR-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.70
Rot. Bonds8

About 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid

2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 84556582) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID84556582
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCc1ccccc1NCc1cccc(C(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C21H26N2O3/c1-4-16-9-5-6-11-18(16)22-13-15-8-7-10-17(12-15)20(24)23-19(14(2)3)21(25)26/h5-12,14,19,22H,4,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyWJMCOOJQXCLSLR-UHFFFAOYSA-N
XLogP3.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 84556600
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
CID 84554499
N-(3-acetamidophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554547
3-[(2-ethylanilino)methyl]-N,N-dimethylbenzamide
CID 84558207
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid
CID 84554573
N-(3-bromophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554489
N-(2,5-dimethylphenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554469
3-[(2-ethylanilino)methyl]-N-(4-sulfamoylphenyl)benzamide
CID 84554523
methyl 4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554562
N-(1-adamantyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84556609
[3-[(2-ethylanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 84558036
3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119169850

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid (CID 84556582) is 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid is CCc1ccccc1NCc1cccc(C(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is WJMCOOJQXCLSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-16-9-5-6-11-18(16)22-13-15-8-7-10-17(12-15)20(24)23-19(14(2)3)21(25)26/h5-12,14,19,22H,4,13H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid?
2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 84556582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).