5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C21H25N5O — CID 169377913

About 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377913) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169377913
• Molecular Formula: C21H25N5O
• Molecular Weight: 363.47 g/mol
• Exact Mass: 363.21
• IUPAC Name: 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: NC1=NC2(CCCCC2)N(c2ccc(COc3ccccc3)cc2)C(N)=N1
• InChI: InChI=1S/C21H25N5O/c22-19-24-20(23)26(21(25-19)13-5-2-6-14-21)17-11-9-16(10-12-17)15-27-18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-15H2,(H4,22,23,24,25)
• InChIKey: CSPBRXSYBSEPMA-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 89.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.47
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377913) is 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(COc3ccccc3)cc2)C(N)=N1.

What is the InChIKey of 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is CSPBRXSYBSEPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c22-19-24-20(23)26(21(25-19)13-5-2-6-14-21)17-11-9-16(10-12-17)15-27-18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-15H2,(H4,22,23,24,25).

What are the key properties of 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 363.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).