4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid

C20H17N3O4 — CID 122516209

IUPAC4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid
SMILESNCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C20H17N3O4/c21-12-13-8-9-22-18(10-13)27-17-3-1-2-15(11-17)19(24)23-16-6-4-14(5-7-16)20(25)26/h1-11H,12,21H2,(H,23,24)(H,25,26)
InChIKeyICUFXLHEFRTNQM-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.28
Rot. Bonds6

About 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid

4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid (PubChem CID 122516209) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid
PubChem CID122516209
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid
SMILESNCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C20H17N3O4/c21-12-13-8-9-22-18(10-13)27-17-3-1-2-15(11-17)19(24)23-16-6-4-14(5-7-16)20(25)26/h1-11H,12,21H2,(H,23,24)(H,25,26)
InChIKeyICUFXLHEFRTNQM-UHFFFAOYSA-N
XLogP3.28
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid (CID 122516209) is 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid is NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid?
The InChIKey is ICUFXLHEFRTNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c21-12-13-8-9-22-18(10-13)27-17-3-1-2-15(11-17)19(24)23-16-6-4-14(5-7-16)20(25)26/h1-11H,12,21H2,(H,23,24)(H,25,26).
What are the key properties of 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid?
4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid has a molecular weight of 363.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 122516209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).