1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine

C11H18N2O — CID 117267021

IUPAC1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine
SMILESCCN1CCC(C/C=C\N=C=O)CC1
InChIInChI=1S/C11H18N2O/c1-2-13-8-5-11(6-9-13)4-3-7-12-10-14/h3,7,11H,2,4-6,8-9H2,1H3/b7-3-
InChIKeyWWFJDJZOOZZPCY-CLTKARDFSA-N
MW194.28 g/mol
LogP1.96
Rot. Bonds4

About 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine

1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine (PubChem CID 117267021) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine.

Molecular Properties

Compound Name1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine
PubChem CID117267021
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine
SMILESCCN1CCC(C/C=C\N=C=O)CC1
InChIInChI=1S/C11H18N2O/c1-2-13-8-5-11(6-9-13)4-3-7-12-10-14/h3,7,11H,2,4-6,8-9H2,1H3/b7-3-
InChIKeyWWFJDJZOOZZPCY-CLTKARDFSA-N
XLogP1.96
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine 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-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine?
The IUPAC name of 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine (CID 117267021) is 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine.
What is the SMILES notation for 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine?
The canonical SMILES for 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine is CCN1CCC(C/C=C\N=C=O)CC1.
What is the InChIKey of 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine?
The InChIKey is WWFJDJZOOZZPCY-CLTKARDFSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-13-8-5-11(6-9-13)4-3-7-12-10-14/h3,7,11H,2,4-6,8-9H2,1H3/b7-3-.
What are the key properties of 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine?
1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine has a molecular weight of 194.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine is sourced from PubChem (CID 117267021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).