tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

C15H28F3N5O2 — CID 111803202

IUPACtert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)CC(F)(F)F
InChIInChI=1S/C15H28F3N5O2/c1-14(2,3)25-13(24)23-9-7-22(8-10-23)12(19)20-5-6-21(4)11-15(16,17)18/h5-11H2,1-4H3,(H2,19,20)
InChIKeySUSJHZKGRMGWAP-UHFFFAOYSA-N
MW367.42 g/mol
LogP1.35
Rot. Bonds4

About tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111803202) has the molecular formula C15H28F3N5O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111803202
Molecular FormulaC15H28F3N5O2
Molecular Weight367.42 g/mol
Exact Mass367.22
IUPAC Nametert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)CC(F)(F)F
InChIInChI=1S/C15H28F3N5O2/c1-14(2,3)25-13(24)23-9-7-22(8-10-23)12(19)20-5-6-21(4)11-15(16,17)18/h5-11H2,1-4H3,(H2,19,20)
InChIKeySUSJHZKGRMGWAP-UHFFFAOYSA-N
XLogP1.35
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111803202) is tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is CN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)CC(F)(F)F.
What is the InChIKey of tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is SUSJHZKGRMGWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O2/c1-14(2,3)25-13(24)23-9-7-22(8-10-23)12(19)20-5-6-21(4)11-15(16,17)18/h5-11H2,1-4H3,(H2,19,20).
What are the key properties of tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111803202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).