3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate

C20H21N2O4- — CID 6978042

IUPAC3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)Nc2cccc(C(=O)[O-])c2)c1
InChIInChI=1S/C20H22N2O4/c1-3-13(4-2)18(23)21-16-9-5-7-14(11-16)19(24)22-17-10-6-8-15(12-17)20(25)26/h5-13H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/p-1
InChIKeyJYEDIODOWULBCO-UHFFFAOYSA-M
MW353.40 g/mol
LogP2.68
Rot. Bonds7

About 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate

3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate (PubChem CID 6978042) has the molecular formula C20H21N2O4- and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate
PubChem CID6978042
Molecular FormulaC20H21N2O4-
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)Nc2cccc(C(=O)[O-])c2)c1
InChIInChI=1S/C20H22N2O4/c1-3-13(4-2)18(23)21-16-9-5-7-14(11-16)19(24)22-17-10-6-8-15(12-17)20(25)26/h5-13H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/p-1
InChIKeyJYEDIODOWULBCO-UHFFFAOYSA-M
XLogP2.68
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-3-(2-ethylbutanoylamino)benzamide
CID 1241654
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethylbutanoylamino)benzamide
CID 2218416
N-(3-benzoylphenyl)-2-ethylbutanamide
CID 974891
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
3-(2-ethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 977043
3-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoate
CID 3383614
3-(2-ethylbutanoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1241661
2-ethyl-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 21430939
N-(3-acetylphenyl)-2-(aminomethyl)butanamide
CID 65229339
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
3-(butanoylamino)benzoate
CID 5092431
3-[(3,5-dichloro-4-ethoxybenzoyl)amino]benzoate
CID 7309263

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate?
The IUPAC name of 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate (CID 6978042) is 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate?
The canonical SMILES for 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate is CCC(CC)C(=O)Nc1cccc(C(=O)Nc2cccc(C(=O)[O-])c2)c1.
What is the InChIKey of 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate?
The InChIKey is JYEDIODOWULBCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O4/c1-3-13(4-2)18(23)21-16-9-5-7-14(11-16)19(24)22-17-10-6-8-15(12-17)20(25)26/h5-13H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/p-1.
What are the key properties of 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate?
3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate has a molecular weight of 353.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 6978042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).