3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid

C24H23N3O4 — CID 11281501

IUPAC3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIInChI=1S/C24H23N3O4/c28-23(16-7-10-31-11-8-16)27-22-15-17(6-9-25-22)18-12-19(24(29)30)14-21(13-18)26-20-4-2-1-3-5-20/h1-6,9,12-16,26H,7-8,10-11H2,(H,29,30)(H,25,27,28)
InChIKeyQJMYMLCRBFMCCL-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.56
Rot. Bonds6

About 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid

3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid (PubChem CID 11281501) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid
PubChem CID11281501
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIInChI=1S/C24H23N3O4/c28-23(16-7-10-31-11-8-16)27-22-15-17(6-9-25-22)18-12-19(24(29)30)14-21(13-18)26-20-4-2-1-3-5-20/h1-6,9,12-16,26H,7-8,10-11H2,(H,29,30)(H,25,27,28)
InChIKeyQJMYMLCRBFMCCL-UHFFFAOYSA-N
XLogP4.56
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-anilino-5-(2-morpholin-4-ylethylcarbamoyl)phenyl]-2-pyridinyl]oxolane-3-carboxamide
CID 11455101
N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]oxane-4-carboxamide
CID 113020231
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]oxolane-3-carboxamide
CID 138989340
N-[3-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide
CID 51337572
methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate
CID 113020710
(2R)-N-(4-phenyl-2-pyridinyl)morpholine-2-carboxamide
CID 142318580
methyl 3-(2-amino-4-pyridinyl)-5-anilinobenzoate
CID 11493454
N-[5-(4-acetylanilino)-2-pyridinyl]oxane-4-carboxamide
CID 113035088
N-[5-(3-cyanoanilino)-2-pyridinyl]oxane-4-carboxamide
CID 113037203
2-(oxan-4-ylamino)pyridine-4-carboxylic acid
CID 43610330
N-[4-[2-(4-fluoroanilino)-4-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide
CID 67062284
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid?
The IUPAC name of 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid (CID 11281501) is 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid.
What is the SMILES notation for 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid?
The canonical SMILES for 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid is O=C(O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1.
What is the InChIKey of 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid?
The InChIKey is QJMYMLCRBFMCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-23(16-7-10-31-11-8-16)27-22-15-17(6-9-25-22)18-12-19(24(29)30)14-21(13-18)26-20-4-2-1-3-5-20/h1-6,9,12-16,26H,7-8,10-11H2,(H,29,30)(H,25,27,28).
What are the key properties of 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid?
3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid has a molecular weight of 417.47 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-[2-(oxane-4-carbonylamino)-4-pyridinyl]benzoic acid is sourced from PubChem (CID 11281501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).