2-(2-benzoylanilino)-2,4-dimethylheptanoic acid

C22H27NO3 — CID 123926215

IUPAC2-(2-benzoylanilino)-2,4-dimethylheptanoic acid
SMILESCCCC(C)CC(C)(Nc1ccccc1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H27NO3/c1-4-10-16(2)15-22(3,21(25)26)23-19-14-9-8-13-18(19)20(24)17-11-6-5-7-12-17/h5-9,11-14,16,23H,4,10,15H2,1-3H3,(H,25,26)
InChIKeyYBCWQHAYSKGZHY-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.00
Rot. Bonds9

About 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid

2-(2-benzoylanilino)-2,4-dimethylheptanoic acid (PubChem CID 123926215) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid.

Molecular Properties

Compound Name2-(2-benzoylanilino)-2,4-dimethylheptanoic acid
PubChem CID123926215
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(2-benzoylanilino)-2,4-dimethylheptanoic acid
SMILESCCCC(C)CC(C)(Nc1ccccc1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H27NO3/c1-4-10-16(2)15-22(3,21(25)26)23-19-14-9-8-13-18(19)20(24)17-11-6-5-7-12-17/h5-9,11-14,16,23H,4,10,15H2,1-3H3,(H,25,26)
InChIKeyYBCWQHAYSKGZHY-UHFFFAOYSA-N
XLogP5.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid?
The IUPAC name of 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid (CID 123926215) is 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid.
What is the SMILES notation for 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid?
The canonical SMILES for 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid is CCCC(C)CC(C)(Nc1ccccc1C(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid?
The InChIKey is YBCWQHAYSKGZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-10-16(2)15-22(3,21(25)26)23-19-14-9-8-13-18(19)20(24)17-11-6-5-7-12-17/h5-9,11-14,16,23H,4,10,15H2,1-3H3,(H,25,26).
What are the key properties of 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid?
2-(2-benzoylanilino)-2,4-dimethylheptanoic acid has a molecular weight of 353.46 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylanilino)-2,4-dimethylheptanoic acid is sourced from PubChem (CID 123926215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).