1-(2-isocyanoethyl)-4-methylpiperazine

C8H15N3 — CID 2759432

IUPAC1-(2-isocyanoethyl)-4-methylpiperazine
SMILES[C-]#[N+]CCN1CCN(C)CC1
InChIInChI=1S/C8H15N3/c1-9-3-4-11-7-5-10(2)6-8-11/h3-8H2,2H3
InChIKeyOJXQXPJISCHJSV-UHFFFAOYSA-N
MW153.23 g/mol
LogP0.15
Rot. Bonds2

About 1-(2-isocyanoethyl)-4-methylpiperazine

1-(2-isocyanoethyl)-4-methylpiperazine (PubChem CID 2759432) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 1-(2-isocyanoethyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-isocyanoethyl)-4-methylpiperazine
PubChem CID2759432
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name1-(2-isocyanoethyl)-4-methylpiperazine
SMILES[C-]#[N+]CCN1CCN(C)CC1
InChIInChI=1S/C8H15N3/c1-9-3-4-11-7-5-10(2)6-8-11/h3-8H2,2H3
InChIKeyOJXQXPJISCHJSV-UHFFFAOYSA-N
XLogP0.15
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-isocyanoethyl)-4-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanoethyl)-4-methylpiperazine?
The IUPAC name of 1-(2-isocyanoethyl)-4-methylpiperazine (CID 2759432) is 1-(2-isocyanoethyl)-4-methylpiperazine.
What is the SMILES notation for 1-(2-isocyanoethyl)-4-methylpiperazine?
The canonical SMILES for 1-(2-isocyanoethyl)-4-methylpiperazine is [C-]#[N+]CCN1CCN(C)CC1.
What is the InChIKey of 1-(2-isocyanoethyl)-4-methylpiperazine?
The InChIKey is OJXQXPJISCHJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-9-3-4-11-7-5-10(2)6-8-11/h3-8H2,2H3.
What are the key properties of 1-(2-isocyanoethyl)-4-methylpiperazine?
1-(2-isocyanoethyl)-4-methylpiperazine has a molecular weight of 153.23 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanoethyl)-4-methylpiperazine is sourced from PubChem (CID 2759432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).