3,5-bis(pyridin-3-ylmethylamino)benzoic acid

C19H18N4O2 — CID 102487675

IUPAC3,5-bis(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCc2cccnc2)cc(NCc2cccnc2)c1
InChIInChI=1S/C19H18N4O2/c24-19(25)16-7-17(22-12-14-3-1-5-20-10-14)9-18(8-16)23-13-15-4-2-6-21-11-15/h1-11,22-23H,12-13H2,(H,24,25)
InChIKeyWEROPMCHIRCJFJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.40
Rot. Bonds7

About 3,5-bis(pyridin-3-ylmethylamino)benzoic acid

3,5-bis(pyridin-3-ylmethylamino)benzoic acid (PubChem CID 102487675) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3,5-bis(pyridin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(pyridin-3-ylmethylamino)benzoic acid
PubChem CID102487675
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3,5-bis(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCc2cccnc2)cc(NCc2cccnc2)c1
InChIInChI=1S/C19H18N4O2/c24-19(25)16-7-17(22-12-14-3-1-5-20-10-14)9-18(8-16)23-13-15-4-2-6-21-11-15/h1-11,22-23H,12-13H2,(H,24,25)
InChIKeyWEROPMCHIRCJFJ-UHFFFAOYSA-N
XLogP3.40
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid
CID 6492091
2-[(Cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 44631844
4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
3-[(Pyridin-3-ylmethyl)-amino]-benzoic acid
CID 935607
2-[(Pyridin-3-ylmethyl)amino]benzoic acid
CID 3442459
2-Methyl-3-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6492090
5-[Methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid
CID 44631846
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
3-[(3-Nitropyridin-4-yl)amino]benzoic acid
CID 2944992
4-Chloro-3-[(4-pyridinylmethyl)amino]benzoic acid
CID 6471733
3-[(2E)-2-[(Pyridin-3-YL)methylidene]hydrazin-1-YL]benzoic acid
CID 9670741

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(pyridin-3-ylmethylamino)benzoic acid?
The IUPAC name of 3,5-bis(pyridin-3-ylmethylamino)benzoic acid (CID 102487675) is 3,5-bis(pyridin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(pyridin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 3,5-bis(pyridin-3-ylmethylamino)benzoic acid is O=C(O)c1cc(NCc2cccnc2)cc(NCc2cccnc2)c1.
What is the InChIKey of 3,5-bis(pyridin-3-ylmethylamino)benzoic acid?
The InChIKey is WEROPMCHIRCJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-19(25)16-7-17(22-12-14-3-1-5-20-10-14)9-18(8-16)23-13-15-4-2-6-21-11-15/h1-11,22-23H,12-13H2,(H,24,25).
What are the key properties of 3,5-bis(pyridin-3-ylmethylamino)benzoic acid?
3,5-bis(pyridin-3-ylmethylamino)benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(pyridin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 102487675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).