5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C21H30N8 — CID 169376492

About 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376492) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169376492
• Molecular Formula: C21H30N8
• Molecular Weight: 394.53 g/mol
• Exact Mass: 394.26
• IUPAC Name: 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: NC1=NC2(CCCCC2)N(c2ccc3nc(CN4CCCCC4)[nH]c3c2)C(N)=N1
• InChI: InChI=1S/C21H30N8/c22-19-26-20(23)29(21(27-19)9-3-1-4-10-21)15-7-8-16-17(13-15)25-18(24-16)14-28-11-5-2-6-12-28/h7-8,13H,1-6,9-12,14H2,(H,24,25)(H4,22,23,26,27)
• InChIKey: DFIFPYCHGNUPNL-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 111.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376492) is 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc3nc(CN4CCCCC4)[nH]c3c2)C(N)=N1.

What is the InChIKey of 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is DFIFPYCHGNUPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8/c22-19-26-20(23)29(21(27-19)9-3-1-4-10-21)15-7-8-16-17(13-15)25-18(24-16)14-28-11-5-2-6-12-28/h7-8,13H,1-6,9-12,14H2,(H,24,25)(H4,22,23,26,27).

What are the key properties of 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 394.53 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).