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

C23H23N3O3 — CID 71115506

IUPACpropyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C23H23N3O3/c1-2-12-29-23(28)18-5-3-4-16(13-18)21-14-17(6-7-19(21)15-24)22(27)26-20-8-10-25-11-9-20/h3-11,13-14H,2,12,15,24H2,1H3,(H,25,26,27)
InChIKeyOVIAEPAPINRQRA-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.03
Rot. Bonds7

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

propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 71115506) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID71115506
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Namepropyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C23H23N3O3/c1-2-12-29-23(28)18-5-3-4-16(13-18)21-14-17(6-7-19(21)15-24)22(27)26-20-8-10-25-11-9-20/h3-11,13-14H,2,12,15,24H2,1H3,(H,25,26,27)
InChIKeyOVIAEPAPINRQRA-UHFFFAOYSA-N
XLogP4.03
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 71115506) is propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is CCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1.
What is the InChIKey of propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is OVIAEPAPINRQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-12-29-23(28)18-5-3-4-16(13-18)21-14-17(6-7-19(21)15-24)22(27)26-20-8-10-25-11-9-20/h3-11,13-14H,2,12,15,24H2,1H3,(H,25,26,27).
What are the key properties of propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 389.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 71115506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).