tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C16H30F3IN4O2 — CID 109471158

IUPACtert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-15(2,3)25-14(24)23-10-6-5-7-12(23)11-22-13(20-4)21-9-8-16(17,18)19;/h12H,5-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyXDMWRILEVMKJAP-UHFFFAOYSA-N
MW494.34 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 109471158) has the molecular formula C16H30F3IN4O2 and a molecular weight of 494.34 g/mol. Its IUPAC name is tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID109471158
Molecular FormulaC16H30F3IN4O2
Molecular Weight494.34 g/mol
Exact Mass494.14
IUPAC Nametert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-15(2,3)25-14(24)23-10-6-5-7-12(23)11-22-13(20-4)21-9-8-16(17,18)19;/h12H,5-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyXDMWRILEVMKJAP-UHFFFAOYSA-N
XLogP3.51
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 109471158) is tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1CCCCN1C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is XDMWRILEVMKJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2.HI/c1-15(2,3)25-14(24)23-10-6-5-7-12(23)11-22-13(20-4)21-9-8-16(17,18)19;/h12H,5-11H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 494.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109471158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).