2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile

C23H38N6 — CID 86632517

About 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile

2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile (PubChem CID 86632517) has the molecular formula C23H38N6 and a molecular weight of 398.60 g/mol. Its IUPAC name is 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile
• PubChem CID: 86632517
• Molecular Formula: C23H38N6
• Molecular Weight: 398.60 g/mol
• Exact Mass: 398.32
• IUPAC Name: 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile
• SMILES: CC(C)N1CCC(NC(=C(C#N)C#N)N2CCC(CN3CCCCC3)CC2)CC1
• InChI: InChI=1S/C23H38N6/c1-19(2)28-14-8-22(9-15-28)26-23(21(16-24)17-25)29-12-6-20(7-13-29)18-27-10-4-3-5-11-27/h19-20,22,26H,3-15,18H2,1-2H3
• InChIKey: QUIAJZRGBNNVAS-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 69.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.60
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile?

The IUPAC name of 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile (CID 86632517) is 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile?

The canonical SMILES for 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile is CC(C)N1CCC(NC(=C(C#N)C#N)N2CCC(CN3CCCCC3)CC2)CC1.

What is the InChIKey of 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile?

The InChIKey is QUIAJZRGBNNVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6/c1-19(2)28-14-8-22(9-15-28)26-23(21(16-24)17-25)29-12-6-20(7-13-29)18-27-10-4-3-5-11-27/h19-20,22,26H,3-15,18H2,1-2H3.

What are the key properties of 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile?

2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile has a molecular weight of 398.60 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 86632517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).