bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine

C40H38N4O4 — CID 139044818

IUPACbis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine
SMILESCc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1cccc(Nc2ccccc2C(=O)O)c1C.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C15H15NO2.C10H8N2/c2*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*3-9,16H,1-2H3,(H,17,18);1-8H
InChIKeyOQKBKDRWOHKPMQ-UHFFFAOYSA-N
MW638.77 g/mol
LogP9.63
Rot. Bonds7

About bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine

bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine (PubChem CID 139044818) has the molecular formula C40H38N4O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine
PubChem CID139044818
Molecular FormulaC40H38N4O4
Molecular Weight638.77 g/mol
Exact Mass638.29
IUPAC Namebis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine
SMILESCc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1cccc(Nc2ccccc2C(=O)O)c1C.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C15H15NO2.C10H8N2/c2*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*3-9,16H,1-2H3,(H,17,18);1-8H
InChIKeyOQKBKDRWOHKPMQ-UHFFFAOYSA-N
XLogP9.63
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid
CID 6492091
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
2-[(Pyridin-3-ylmethyl)amino]benzoic acid
CID 3442459
2-Methyl-3-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6492090
2-(Pyridin-4-ylmethylamino)benzoic acid
CID 3239010
(R)-5-(piperidin-3-ylamino)benzo[h]isoquinoline-8-carboxylic acid
CID 137464017
Anthranilic acid, N-(4-quinolinyl)-
CID 3040440
US9738655, Example 321
CID 117601369
3-(3-Acetamidophenyl)-5-pyridin-4-ylbenzoic acid
CID 145955389
2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164621095
2-(2,6-Diethyl-4-pyridin-4-ylanilino)-6-(pyrrolidin-1-ylmethyl)benzoic acid
CID 172440746
2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-6-(2,6-diethyl-4-pyridin-4-ylanilino)benzoic acid
CID 172441574

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine?
The IUPAC name of bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine (CID 139044818) is bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine is Cc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1cccc(Nc2ccccc2C(=O)O)c1C.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine?
The InChIKey is OQKBKDRWOHKPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15NO2.C10H8N2/c2*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*3-9,16H,1-2H3,(H,17,18);1-8H.
What are the key properties of bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine?
bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine has a molecular weight of 638.77 g/mol, XLogP of 9.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139044818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).