2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine

C11H22N4 — CID 2759428

IUPAC2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine
SMILES[C-]#[N+]CCN1CCN(CCN(C)C)CC1
InChIInChI=1S/C11H22N4/c1-12-4-5-14-8-10-15(11-9-14)7-6-13(2)3/h4-11H2,2-3H3
InChIKeyQTOYQTYBNHRLMY-UHFFFAOYSA-N
MW210.32 g/mol
LogP0.08
Rot. Bonds5

About 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine

2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 2759428) has the molecular formula C11H22N4 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID2759428
Molecular FormulaC11H22N4
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC Name2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine
SMILES[C-]#[N+]CCN1CCN(CCN(C)C)CC1
InChIInChI=1S/C11H22N4/c1-12-4-5-14-8-10-15(11-9-14)7-6-13(2)3/h4-11H2,2-3H3
InChIKeyQTOYQTYBNHRLMY-UHFFFAOYSA-N
XLogP0.08
TPSA14.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine (CID 2759428) is 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine is [C-]#[N+]CCN1CCN(CCN(C)C)CC1.
What is the InChIKey of 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is QTOYQTYBNHRLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c1-12-4-5-14-8-10-15(11-9-14)7-6-13(2)3/h4-11H2,2-3H3.
What are the key properties of 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 210.32 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-isocyanoethyl)piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 2759428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).