4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid

C20H15N3O2 — CID 7749382

IUPAC4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid
SMILESN#Cc1cc(-c2ccccc2)cnc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15N3O2/c21-11-17-10-18(15-4-2-1-3-5-15)13-23-19(17)22-12-14-6-8-16(9-7-14)20(24)25/h1-10,13H,12H2,(H,22,23)(H,24,25)
InChIKeyCDJMQEDOWZSJBD-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.93
Rot. Bonds5

About 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid

4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid (PubChem CID 7749382) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid
PubChem CID7749382
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid
SMILESN#Cc1cc(-c2ccccc2)cnc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15N3O2/c21-11-17-10-18(15-4-2-1-3-5-15)13-23-19(17)22-12-14-6-8-16(9-7-14)20(24)25/h1-10,13H,12H2,(H,22,23)(H,24,25)
InChIKeyCDJMQEDOWZSJBD-UHFFFAOYSA-N
XLogP3.93
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid (CID 7749382) is 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid is N#Cc1cc(-c2ccccc2)cnc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid?
The InChIKey is CDJMQEDOWZSJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c21-11-17-10-18(15-4-2-1-3-5-15)13-23-19(17)22-12-14-6-8-16(9-7-14)20(24)25/h1-10,13H,12H2,(H,22,23)(H,24,25).
What are the key properties of 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid?
4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid has a molecular weight of 329.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid is sourced from PubChem (CID 7749382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).