2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid

C22H22N2O2 — CID 155134049

IUPAC2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid
SMILESCC(C)c1ccccc1Cc1cccc(Nc2ncccc2C(=O)O)c1
InChIInChI=1S/C22H22N2O2/c1-15(2)19-10-4-3-8-17(19)13-16-7-5-9-18(14-16)24-21-20(22(25)26)11-6-12-23-21/h3-12,14-15H,13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyHXNJAXWHXQPKMJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.24
Rot. Bonds6

About 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid

2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid (PubChem CID 155134049) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid
PubChem CID155134049
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid
SMILESCC(C)c1ccccc1Cc1cccc(Nc2ncccc2C(=O)O)c1
InChIInChI=1S/C22H22N2O2/c1-15(2)19-10-4-3-8-17(19)13-16-7-5-9-18(14-16)24-21-20(22(25)26)11-6-12-23-21/h3-12,14-15H,13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyHXNJAXWHXQPKMJ-UHFFFAOYSA-N
XLogP5.24
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-naphthalen-2-ylanilino)pyridine-3-carboxylic acid
CID 70027003
1-[2-(3-methoxyanilino)-3-pyridinyl]-2-methylpropan-1-one
CID 54313685
N-benzyl-2-(3-bromoanilino)pyridine-3-carboxamide
CID 23632442
1-benzyl-2-propan-2-ylbenzene
CID 13215617
3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
CID 158959245
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
2-(4-ethoxyanilino)-N-[3-(hydroxymethyl)phenyl]pyridine-3-carboxamide
CID 112809803
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
2,4-bis(2-anilino-3-pyridinyl)pentan-3-one
CID 152517216
2-(2-methylbutanoylamino)pyridine-3-carboxylic acid
CID 63654439
1-(3-phenylmethoxy-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 11501398
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3413585

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid (CID 155134049) is 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid is CC(C)c1ccccc1Cc1cccc(Nc2ncccc2C(=O)O)c1.
What is the InChIKey of 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid?
The InChIKey is HXNJAXWHXQPKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15(2)19-10-4-3-8-17(19)13-16-7-5-9-18(14-16)24-21-20(22(25)26)11-6-12-23-21/h3-12,14-15H,13H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid?
2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155134049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).