2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid

C21H18N2O3 — CID 110097486

IUPAC2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid
SMILESO=C(Cc1ccccc1)NCc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C21H18N2O3/c24-20(12-15-6-2-1-3-7-15)23-14-17-11-10-16(13-22-17)18-8-4-5-9-19(18)21(25)26/h1-11,13H,12,14H2,(H,23,24)(H,25,26)
InChIKeyUSCIXMGQOJALDU-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.31
Rot. Bonds6

About 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid

2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid (PubChem CID 110097486) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid
PubChem CID110097486
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid
SMILESO=C(Cc1ccccc1)NCc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C21H18N2O3/c24-20(12-15-6-2-1-3-7-15)23-14-17-11-10-16(13-22-17)18-8-4-5-9-19(18)21(25)26/h1-11,13H,12,14H2,(H,23,24)(H,25,26)
InChIKeyUSCIXMGQOJALDU-UHFFFAOYSA-N
XLogP3.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid (CID 110097486) is 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid is O=C(Cc1ccccc1)NCc1ccc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid?
The InChIKey is USCIXMGQOJALDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(12-15-6-2-1-3-7-15)23-14-17-11-10-16(13-22-17)18-8-4-5-9-19(18)21(25)26/h1-11,13H,12,14H2,(H,23,24)(H,25,26).
What are the key properties of 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid?
2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2-phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 110097486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).