tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine

C17H34Cl2N4O2 — CID 159804477

IUPACtert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine
SMILESCC(C)(C)OC(=O)N1CCN(CCCl)CC1.ClCCN1CCNCC1
InChIInChI=1S/C11H21ClN2O2.C6H13ClN2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;7-1-4-9-5-2-8-3-6-9/h4-9H2,1-3H3;8H,1-6H2
InChIKeyNKFFVBJQYXAPNB-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine

tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine (PubChem CID 159804477) has the molecular formula C17H34Cl2N4O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine.

Molecular Properties

Compound Nametert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine
PubChem CID159804477
Molecular FormulaC17H34Cl2N4O2
Molecular Weight397.39 g/mol
Exact Mass396.21
IUPAC Nametert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine
SMILESCC(C)(C)OC(=O)N1CCN(CCCl)CC1.ClCCN1CCNCC1
InChIInChI=1S/C11H21ClN2O2.C6H13ClN2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;7-1-4-9-5-2-8-3-6-9/h4-9H2,1-3H3;8H,1-6H2
InChIKeyNKFFVBJQYXAPNB-UHFFFAOYSA-N
XLogP1.91
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine 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 tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine?
The IUPAC name of tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine (CID 159804477) is tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine.
What is the SMILES notation for tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine?
The canonical SMILES for tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine is CC(C)(C)OC(=O)N1CCN(CCCl)CC1.ClCCN1CCNCC1.
What is the InChIKey of tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine?
The InChIKey is NKFFVBJQYXAPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O2.C6H13ClN2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;7-1-4-9-5-2-8-3-6-9/h4-9H2,1-3H3;8H,1-6H2.
What are the key properties of tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine?
tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine has a molecular weight of 397.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine is sourced from PubChem (CID 159804477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).