3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid

C24H24N2O3 — CID 162648232

IUPAC3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cnccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H24N2O3/c1-2-3-9-23(27)26(20-7-5-4-6-8-20)17-18-10-12-19(13-11-18)22-16-25-15-14-21(22)24(28)29/h4-8,10-16H,2-3,9,17H2,1H3,(H,28,29)
InChIKeyLJFUHCSHHFCGQQ-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.17
Rot. Bonds8

About 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid

3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 162648232) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid
PubChem CID162648232
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cnccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H24N2O3/c1-2-3-9-23(27)26(20-7-5-4-6-8-20)17-18-10-12-19(13-11-18)22-16-25-15-14-21(22)24(28)29/h4-8,10-16H,2-3,9,17H2,1H3,(H,28,29)
InChIKeyLJFUHCSHHFCGQQ-UHFFFAOYSA-N
XLogP5.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid (CID 162648232) is 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid is CCCCC(=O)N(Cc1ccc(-c2cnccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is LJFUHCSHHFCGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-2-3-9-23(27)26(20-7-5-4-6-8-20)17-18-10-12-19(13-11-18)22-16-25-15-14-21(22)24(28)29/h4-8,10-16H,2-3,9,17H2,1H3,(H,28,29).
What are the key properties of 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid?
3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 162648232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).