ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate

C26H28N2O3 — CID 10645577

IUPACethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNC(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C26H28N2O3/c1-2-31-25(29)11-10-20-15-21(12-14-28-26(30)24-8-4-3-5-9-24)17-23(16-20)18-22-7-6-13-27-19-22/h3-9,13,15-17,19H,2,10-12,14,18H2,1H3,(H,28,30)
InChIKeyYVXOJZXQZDDOEC-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.14
Rot. Bonds10

About ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate

ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate (PubChem CID 10645577) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate
PubChem CID10645577
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Nameethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNC(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C26H28N2O3/c1-2-31-25(29)11-10-20-15-21(12-14-28-26(30)24-8-4-3-5-9-24)17-23(16-20)18-22-7-6-13-27-19-22/h3-9,13,15-17,19H,2,10-12,14,18H2,1H3,(H,28,30)
InChIKeyYVXOJZXQZDDOEC-UHFFFAOYSA-N
XLogP4.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 19711405
ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10669297
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711363
4-amino-N-(2-pyridin-3-ylethyl)benzamide
CID 60895367
3-(aminomethyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 60895534
3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 67668126
3-methyl-4-(methylamino)-N-(2-pyridin-3-ylethyl)benzamide
CID 63210322
ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate
CID 139608840
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate (CID 10645577) is ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate is CCOC(=O)CCc1cc(CCNC(=O)c2ccccc2)cc(Cc2cccnc2)c1.
What is the InChIKey of ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate?
The InChIKey is YVXOJZXQZDDOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-2-31-25(29)11-10-20-15-21(12-14-28-26(30)24-8-4-3-5-9-24)17-23(16-20)18-22-7-6-13-27-19-22/h3-9,13,15-17,19H,2,10-12,14,18H2,1H3,(H,28,30).
What are the key properties of ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate?
ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate has a molecular weight of 416.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate is sourced from PubChem (CID 10645577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).