3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C24H24N2O3 — CID 10500482

IUPAC3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNC(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H24N2O3/c27-23(28)9-8-18-13-19(10-12-26-24(29)22-6-2-1-3-7-22)15-21(14-18)16-20-5-4-11-25-17-20/h1-7,11,13-15,17H,8-10,12,16H2,(H,26,29)(H,27,28)
InChIKeyHYXQMEZXMZNHQJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.66
Rot. Bonds9

About 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10500482) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10500482
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNC(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H24N2O3/c27-23(28)9-8-18-13-19(10-12-26-24(29)22-6-2-1-3-7-22)15-21(14-18)16-20-5-4-11-25-17-20/h1-7,11,13-15,17H,8-10,12,16H2,(H,26,29)(H,27,28)
InChIKeyHYXQMEZXMZNHQJ-UHFFFAOYSA-N
XLogP3.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10500482) is 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCNC(=O)c2ccccc2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is HYXQMEZXMZNHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-23(28)9-8-18-13-19(10-12-26-24(29)22-6-2-1-3-7-22)15-21(14-18)16-20-5-4-11-25-17-20/h1-7,11,13-15,17H,8-10,12,16H2,(H,26,29)(H,27,28).
What are the key properties of 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 388.47 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10500482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).