1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine

C10H19N3O — CID 2759431

IUPAC1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine
SMILES[C-]#[N+]CCN1CCN(CCOC)CC1
InChIInChI=1S/C10H19N3O/c1-11-3-4-12-5-7-13(8-6-12)9-10-14-2/h3-10H2,2H3
InChIKeyMQXORNDTMDRMGE-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.17
Rot. Bonds5

About 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine

1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine (PubChem CID 2759431) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine.

Molecular Properties

Compound Name1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine
PubChem CID2759431
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine
SMILES[C-]#[N+]CCN1CCN(CCOC)CC1
InChIInChI=1S/C10H19N3O/c1-11-3-4-12-5-7-13(8-6-12)9-10-14-2/h3-10H2,2H3
InChIKeyMQXORNDTMDRMGE-UHFFFAOYSA-N
XLogP0.17
TPSA20.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.17
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 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine?
The IUPAC name of 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine (CID 2759431) is 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine.
What is the SMILES notation for 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine?
The canonical SMILES for 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine is [C-]#[N+]CCN1CCN(CCOC)CC1.
What is the InChIKey of 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine?
The InChIKey is MQXORNDTMDRMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-11-3-4-12-5-7-13(8-6-12)9-10-14-2/h3-10H2,2H3.
What are the key properties of 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine?
1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine has a molecular weight of 197.28 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanoethyl)-4-(2-methoxyethyl)piperazine is sourced from PubChem (CID 2759431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).