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

C17H33N9O — CID 164526734

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

2-[2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]ethylamino]acetonitrile (PubChem CID 164526734) has the molecular formula C17H33N9O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]ethylamino]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]ethylamino]acetonitrile
• PubChem CID: 164526734
• Molecular Formula: C17H33N9O
• Molecular Weight: 379.51 g/mol
• Exact Mass: 379.28
• IUPAC Name: 2-[2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]ethylamino]acetonitrile
• SMILES: N#CCNCCN(CCN)CCN1CCN(CCN(CC#N)CCN)C1=O
• InChI: InChI=1S/C17H33N9O/c18-1-5-22-6-10-24(9-4-21)12-14-26-16-15-25(17(26)27)13-11-23(7-2-19)8-3-20/h22H,2,4-16,19,21H2
• InChIKey: HRZBZPFEHMNEID-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.51
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]ethylamino]acetonitrile (CID 164526734) is 2-[2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]ethylamino]acetonitrile.

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

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

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

The InChIKey is HRZBZPFEHMNEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N9O/c18-1-5-22-6-10-24(9-4-21)12-14-26-16-15-25(17(26)27)13-11-23(7-2-19)8-3-20/h22H,2,4-16,19,21H2.

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

2-[2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]ethylamino]acetonitrile has a molecular weight of 379.51 g/mol, XLogP of -2.12, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]ethylamino]acetonitrile is sourced from PubChem (CID 164526734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).