ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

C22H21N3O3 — CID 71115401

IUPACethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C22H21N3O3/c1-2-28-22(27)17-5-3-4-15(12-17)20-13-16(6-7-18(20)14-23)21(26)25-19-8-10-24-11-9-19/h3-13H,2,14,23H2,1H3,(H,24,25,26)
InChIKeyZGXWJKLBIVLUOV-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.64
Rot. Bonds6

About ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 71115401) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID71115401
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C22H21N3O3/c1-2-28-22(27)17-5-3-4-15(12-17)20-13-16(6-7-18(20)14-23)21(26)25-19-8-10-24-11-9-19/h3-13H,2,14,23H2,1H3,(H,24,25,26)
InChIKeyZGXWJKLBIVLUOV-UHFFFAOYSA-N
XLogP3.64
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 71115401) is ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is CCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1.
What is the InChIKey of ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is ZGXWJKLBIVLUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-28-22(27)17-5-3-4-15(12-17)20-13-16(6-7-18(20)14-23)21(26)25-19-8-10-24-11-9-19/h3-13H,2,14,23H2,1H3,(H,24,25,26).
What are the key properties of ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 71115401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).