4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid

C21H26N2O3 — CID 171085312

IUPAC4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)nc(CC(C)C)c1C(C)C
InChIInChI=1S/C21H26N2O3/c1-12(2)10-17-19(13(3)4)14(5)11-18(23-17)20(24)22-16-8-6-15(7-9-16)21(25)26/h6-9,11-13H,10H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyOTVPKTBSDVRKRE-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.66
Rot. Bonds6

About 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid

4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid (PubChem CID 171085312) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid
PubChem CID171085312
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)nc(CC(C)C)c1C(C)C
InChIInChI=1S/C21H26N2O3/c1-12(2)10-17-19(13(3)4)14(5)11-18(23-17)20(24)22-16-8-6-15(7-9-16)21(25)26/h6-9,11-13H,10H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyOTVPKTBSDVRKRE-UHFFFAOYSA-N
XLogP4.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid (CID 171085312) is 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)nc(CC(C)C)c1C(C)C.
What is the InChIKey of 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid?
The InChIKey is OTVPKTBSDVRKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-12(2)10-17-19(13(3)4)14(5)11-18(23-17)20(24)22-16-8-6-15(7-9-16)21(25)26/h6-9,11-13H,10H2,1-5H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid?
4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 171085312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).