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

C19H30N10O — CID 164526669

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

2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethyl-[2-(cyanomethylamino)ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile (PubChem CID 164526669) has the molecular formula C19H30N10O and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethyl-[2-(cyanomethylamino)ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethyl-[2-(cyanomethylamino)ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile
• PubChem CID: 164526669
• Molecular Formula: C19H30N10O
• Molecular Weight: 414.52 g/mol
• Exact Mass: 414.26
• IUPAC Name: 2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethyl-[2-(cyanomethylamino)ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile
• SMILES: N#CCNCCN(CCN(CC#N)CC#N)CCN1CCN(CCNCC#N)C1=O
• InChI: InChI=1S/C19H30N10O/c20-1-5-24-7-11-27(14-13-26(9-3-22)10-4-23)15-16-29-18-17-28(19(29)30)12-8-25-6-2-21/h24-25H,5-18H2
• InChIKey: ZHHXETWCAYPYCO-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 149.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.52
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethyl-[2-(cyanomethylamino)ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile (CID 164526669) is 2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethyl-[2-(cyanomethylamino)ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile.

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

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

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

The InChIKey is ZHHXETWCAYPYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N10O/c20-1-5-24-7-11-27(14-13-26(9-3-22)10-4-23)15-16-29-18-17-28(19(29)30)12-8-25-6-2-21/h24-25H,5-18H2.

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

2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethyl-[2-(cyanomethylamino)ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile has a molecular weight of 414.52 g/mol, XLogP of -1.40, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethyl-[2-(cyanomethylamino)ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile is sourced from PubChem (CID 164526669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).