tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C16H30F3IN4O2 — CID 109472368

IUPACtert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-15(2,3)25-14(24)23-9-5-12(6-10-23)11-22-13(20-4)21-8-7-16(17,18)19;/h12H,5-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyCYBWRRLXZCPXLJ-UHFFFAOYSA-N
MW494.34 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 109472368) has the molecular formula C16H30F3IN4O2 and a molecular weight of 494.34 g/mol. Its IUPAC name is tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID109472368
Molecular FormulaC16H30F3IN4O2
Molecular Weight494.34 g/mol
Exact Mass494.14
IUPAC Nametert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-15(2,3)25-14(24)23-9-5-12(6-10-23)11-22-13(20-4)21-8-7-16(17,18)19;/h12H,5-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyCYBWRRLXZCPXLJ-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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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Related Compounds

Tert-butyl 4-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 75532958
tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109376706
tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109376707
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109377324
tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 109378144
tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
CID 109378145
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109378288
Tert-butyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109379459
Tert-butyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109379460
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972
tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109394982
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 109472368) is tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is CYBWRRLXZCPXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2.HI/c1-15(2,3)25-14(24)23-9-5-12(6-10-23)11-22-13(20-4)21-8-7-16(17,18)19;/h12H,5-11H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[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 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109472368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).