3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid

C18H18N2O3 — CID 84613942

IUPAC3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid
SMILESCCN1Cc2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1
InChIInChI=1S/C18H18N2O3/c1-2-20-10-14-7-6-12(8-15(14)11-20)17(21)19-16-5-3-4-13(9-16)18(22)23/h3-9H,2,10-11H2,1H3,(H,19,21)(H,22,23)
InChIKeyGUGVAQGOBPICGW-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.97
Rot. Bonds4

About 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid

3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid (PubChem CID 84613942) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid
PubChem CID84613942
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid
SMILESCCN1Cc2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1
InChIInChI=1S/C18H18N2O3/c1-2-20-10-14-7-6-12(8-15(14)11-20)17(21)19-16-5-3-4-13(9-16)18(22)23/h3-9H,2,10-11H2,1H3,(H,19,21)(H,22,23)
InChIKeyGUGVAQGOBPICGW-UHFFFAOYSA-N
XLogP2.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
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CID 45426053
3-[[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]benzoic acid
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1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
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CID 1304486

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid (CID 84613942) is 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid is CCN1Cc2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1.
What is the InChIKey of 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid?
The InChIKey is GUGVAQGOBPICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-20-10-14-7-6-12(8-15(14)11-20)17(21)19-16-5-3-4-13(9-16)18(22)23/h3-9H,2,10-11H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid?
3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 84613942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).