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

C15H29F3IN5O2 — CID 111803201

IUPACtert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)CC(F)(F)F.I
InChIInChI=1S/C15H28F3N5O2.HI/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);1H
InChIKeyJYMLDYJPLSIPQO-UHFFFAOYSA-N
MW495.33 g/mol
LogP1.97
Rot. Bonds4

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

tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111803201) has the molecular formula C15H29F3IN5O2 and a molecular weight of 495.33 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111803201
Molecular FormulaC15H29F3IN5O2
Molecular Weight495.33 g/mol
Exact Mass495.13
IUPAC Nametert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)CC(F)(F)F.I
InChIInChI=1S/C15H28F3N5O2.HI/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);1H
InChIKeyJYMLDYJPLSIPQO-UHFFFAOYSA-N
XLogP1.97
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 51.97
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'}, {'alert_name': 'iodine', '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;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111803201) is tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)CC(F)(F)F.I.
What is the InChIKey of tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is JYMLDYJPLSIPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O2.HI/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);1H.
What are the key properties of tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 495.33 g/mol, XLogP of 1.97, 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;hydroiodide is sourced from PubChem (CID 111803201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).