4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid

C21H23N5O3 — CID 169377884

About 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid

4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid (PubChem CID 169377884) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
• PubChem CID: 169377884
• Molecular Formula: C21H23N5O3
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.18
• IUPAC Name: 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
• SMILES: NC1=NC2(CCCCC2)N(c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(N)=N1
• InChI: InChI=1S/C21H23N5O3/c22-19-24-20(23)26(21(25-19)12-2-1-3-13-21)15-6-10-17(11-7-15)29-16-8-4-14(5-9-16)18(27)28/h4-11H,1-3,12-13H2,(H,27,28)(H4,22,23,24,25)
• InChIKey: CCOHNFAFWZUNFM-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 126.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid?

The IUPAC name of 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid (CID 169377884) is 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid.

What is the SMILES notation for 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid?

The canonical SMILES for 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid is NC1=NC2(CCCCC2)N(c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(N)=N1.

What is the InChIKey of 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid?

The InChIKey is CCOHNFAFWZUNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c22-19-24-20(23)26(21(25-19)12-2-1-3-13-21)15-6-10-17(11-7-15)29-16-8-4-14(5-9-16)18(27)28/h4-11H,1-3,12-13H2,(H,27,28)(H4,22,23,24,25).

What are the key properties of 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid?

4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid has a molecular weight of 393.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid is sourced from PubChem (CID 169377884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).