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

C15H20N8O — CID 171441821

IUPAC2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile
SMILES[C-]#[N+]CN(CCN1CCN(CCN(CC#N)CC#N)C1=O)C[N+]#[C-]
InChIInChI=1S/C15H20N8O/c1-18-13-21(14-19-2)8-10-23-12-11-22(15(23)24)9-7-20(5-3-16)6-4-17/h5-14H2
InChIKeyLKZWFUGGRYLPES-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.13
Rot. Bonds10

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

2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile (PubChem CID 171441821) has the molecular formula C15H20N8O and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile
PubChem CID171441821
Molecular FormulaC15H20N8O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile
SMILES[C-]#[N+]CN(CCN1CCN(CCN(CC#N)CC#N)C1=O)C[N+]#[C-]
InChIInChI=1S/C15H20N8O/c1-18-13-21(14-19-2)8-10-23-12-11-22(15(23)24)9-7-20(5-3-16)6-4-17/h5-14H2
InChIKeyLKZWFUGGRYLPES-UHFFFAOYSA-N
XLogP0.13
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl-[2-[bis(cyanomethyl)amino]ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]acetonitrile
CID 164526676
2-[2-[3-[2-[bis(2-aminoethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-[bis(cyanomethyl)amino]ethyl]amino]acetonitrile
CID 164526732
2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethyl-[2-(cyanomethylamino)ethyl]amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile
CID 164526669
2-[2-[2-[3-[2-[2-[bis(cyanomethyl)amino]ethylamino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile
CID 164526698
2-[2-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-[2-(cyanomethylamino)ethyl]amino]ethylamino]acetonitrile
CID 164526695
2-[2-[2-aminoethyl-[2-[3-[2-[2-aminoethyl(cyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl]amino]ethylamino]acetonitrile
CID 164526734
2-[2-[3-[2-[bis(2-aminoethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetonitrile
CID 164526741
3-(3-ethyl-2-oxoimidazolidin-1-yl)propanenitrile
CID 139841119
1,3-bis(2-sulfanylethyl)imidazolidin-2-one
CID 22666831
1,3-dibutylimidazolidin-2-one
CID 20887
2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide
CID 158190916
2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
CID 136623179

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile (CID 171441821) is 2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile is [C-]#[N+]CN(CCN1CCN(CCN(CC#N)CC#N)C1=O)C[N+]#[C-].
What is the InChIKey of 2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile?
The InChIKey is LKZWFUGGRYLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8O/c1-18-13-21(14-19-2)8-10-23-12-11-22(15(23)24)9-7-20(5-3-16)6-4-17/h5-14H2.
What are the key properties of 2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile?
2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile has a molecular weight of 328.38 g/mol, XLogP of 0.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[bis(isocyanomethyl)amino]ethyl]-2-oxoimidazolidin-1-yl]ethyl-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 171441821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).