4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine

C13H22ClN3 — CID 106838160

IUPAC4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine
SMILESCc1nccn1CCN1CCC(C(C)Cl)CC1
InChIInChI=1S/C13H22ClN3/c1-11(14)13-3-6-16(7-4-13)9-10-17-8-5-15-12(17)2/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3
InChIKeyWQZXANPQLHUHOU-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.53
Rot. Bonds4

About 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine

4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine (PubChem CID 106838160) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine
PubChem CID106838160
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine
SMILESCc1nccn1CCN1CCC(C(C)Cl)CC1
InChIInChI=1S/C13H22ClN3/c1-11(14)13-3-6-16(7-4-13)9-10-17-8-5-15-12(17)2/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3
InChIKeyWQZXANPQLHUHOU-UHFFFAOYSA-N
XLogP2.53
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine?
The IUPAC name of 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine (CID 106838160) is 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine.
What is the SMILES notation for 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine?
The canonical SMILES for 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine is Cc1nccn1CCN1CCC(C(C)Cl)CC1.
What is the InChIKey of 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine?
The InChIKey is WQZXANPQLHUHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-11(14)13-3-6-16(7-4-13)9-10-17-8-5-15-12(17)2/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine?
4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine has a molecular weight of 255.79 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine is sourced from PubChem (CID 106838160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).