2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile

C21H35N11O — CID 164526698

About 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile

2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile (PubChem CID 164526698) has the molecular formula C21H35N11O and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile
• PubChem CID: 164526698
• Molecular Formula: C21H35N11O
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.30
• IUPAC Name: 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile
• SMILES: N#CCNCCN(CCNCC#N)CCN1CCN(CCNCCN(CC#N)CC#N)C1=O
• InChI: InChI=1S/C21H35N11O/c22-1-5-26-7-14-30(15-8-27-6-2-23)17-18-32-20-19-31(21(32)33)16-10-28-9-13-29(11-3-24)12-4-25/h26-28H,5-20H2
• InChIKey: VTYXOADWQSCSNB-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 161.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile?

The IUPAC name of 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile (CID 164526698) is 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile.

What is the SMILES notation for 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile?

The canonical SMILES for 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile is N#CCNCCN(CCNCC#N)CCN1CCN(CCNCCN(CC#N)CC#N)C1=O.

What is the InChIKey of 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile?

The InChIKey is VTYXOADWQSCSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N11O/c22-1-5-26-7-14-30(15-8-27-6-2-23)17-18-32-20-19-31(21(32)33)16-10-28-9-13-29(11-3-24)12-4-25/h26-28H,5-20H2.

What are the key properties of 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile?

2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile has a molecular weight of 457.59 g/mol, XLogP of -1.81, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile is sourced from PubChem (CID 164526698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).