2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile

C22H36N6 — CID 87662467

About 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 87662467) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
• PubChem CID: 87662467
• Molecular Formula: C22H36N6
• Molecular Weight: 384.57 g/mol
• Exact Mass: 384.30
• IUPAC Name: 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
• SMILES: CC1CCCN1CCCN1CCN(CCN2CCCCC2C)C1=C(C#N)C#N
• InChI: InChI=1S/C22H36N6/c1-19-7-3-4-9-26(19)13-14-28-16-15-27(22(28)21(17-23)18-24)12-6-11-25-10-5-8-20(25)2/h19-20H,3-16H2,1-2H3
• InChIKey: PYTOMWQVQIGRJM-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 60.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.57
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
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-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile (CID 87662467) is 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile is CC1CCCN1CCCN1CCN(CCN2CCCCC2C)C1=C(C#N)C#N.

What is the InChIKey of 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile?

The InChIKey is PYTOMWQVQIGRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-19-7-3-4-9-26(19)13-14-28-16-15-27(22(28)21(17-23)18-24)12-6-11-25-10-5-8-20(25)2/h19-20H,3-16H2,1-2H3.

What are the key properties of 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile?

2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 384.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 87662467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).