3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid

C19H19NO4 — CID 18949195

IUPAC3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
SMILESCC(C)(C)C(=O)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19NO4/c1-19(2,3)16(21)12-7-9-13(10-8-12)17(22)20-15-6-4-5-14(11-15)18(23)24/h4-11H,1-3H3,(H,20,22)(H,23,24)
InChIKeyQCSYXMMZASUZQW-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.87
Rot. Bonds4

About 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid

3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid (PubChem CID 18949195) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
PubChem CID18949195
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
SMILESCC(C)(C)C(=O)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19NO4/c1-19(2,3)16(21)12-7-9-13(10-8-12)17(22)20-15-6-4-5-14(11-15)18(23)24/h4-11H,1-3H3,(H,20,22)(H,23,24)
InChIKeyQCSYXMMZASUZQW-UHFFFAOYSA-N
XLogP3.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
N-(3-acetylphenyl)-4-tert-butylbenzamide
CID 722882
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
3-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
CID 16793648
3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid
CID 139741227
3-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid;hydrochloride
CID 67278377
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542
3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid
CID 118714641

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid (CID 18949195) is 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid is CC(C)(C)C(=O)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid?
The InChIKey is QCSYXMMZASUZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-19(2,3)16(21)12-7-9-13(10-8-12)17(22)20-15-6-4-5-14(11-15)18(23)24/h4-11H,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid?
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 18949195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).