3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid

C20H17N3O3 — CID 67411145

IUPAC3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H17N3O3/c21-12-16-5-4-14(19(24)23-17-6-8-22-9-7-17)11-18(16)13-2-1-3-15(10-13)20(25)26/h1-11H,12,21H2,(H,25,26)(H,22,23,24)
InChIKeyUVADWHFUWOSKFS-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.16
Rot. Bonds5

About 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid

3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid (PubChem CID 67411145) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
PubChem CID67411145
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H17N3O3/c21-12-16-5-4-14(19(24)23-17-6-8-22-9-7-17)11-18(16)13-2-1-3-15(10-13)20(25)26/h1-11H,12,21H2,(H,25,26)(H,22,23,24)
InChIKeyUVADWHFUWOSKFS-UHFFFAOYSA-N
XLogP3.16
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid?
The IUPAC name of 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid (CID 67411145) is 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid?
The canonical SMILES for 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid is NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid?
The InChIKey is UVADWHFUWOSKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c21-12-16-5-4-14(19(24)23-17-6-8-22-9-7-17)11-18(16)13-2-1-3-15(10-13)20(25)26/h1-11H,12,21H2,(H,25,26)(H,22,23,24).
What are the key properties of 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid?
3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 67411145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).