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

C16H31IN4O2 — CID 111083006

IUPACtert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC=C(C)C/N=C(\N)NCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C16H30N4O2.HI/c1-12(2)9-18-14(17)19-10-13-7-6-8-20(11-13)15(21)22-16(3,4)5;/h13H,1,6-11H2,2-5H3,(H3,17,18,19);1H
InChIKeyULWZCKZVWAHOIO-UHFFFAOYSA-N
MW438.35 g/mol
LogP2.73
Rot. Bonds4

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

tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111083006) has the molecular formula C16H31IN4O2 and a molecular weight of 438.35 g/mol. Its IUPAC name is tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111083006
Molecular FormulaC16H31IN4O2
Molecular Weight438.35 g/mol
Exact Mass438.15
IUPAC Nametert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC=C(C)C/N=C(\N)NCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C16H30N4O2.HI/c1-12(2)9-18-14(17)19-10-13-7-6-8-20(11-13)15(21)22-16(3,4)5;/h13H,1,6-11H2,2-5H3,(H3,17,18,19);1H
InChIKeyULWZCKZVWAHOIO-UHFFFAOYSA-N
XLogP2.73
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 52.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 110032352
tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032329
tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111806393
tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552208
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552209
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564161
tert-butyl 3-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564087
tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl 3-[(2-methylbutanoylamino)methyl]piperidine-1-carboxylate
CID 60618286
tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111607288
1-[(1-methylpiperidin-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111086810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111083006) is tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C=C(C)C/N=C(\N)NCC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ULWZCKZVWAHOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2.HI/c1-12(2)9-18-14(17)19-10-13-7-6-8-20(11-13)15(21)22-16(3,4)5;/h13H,1,6-11H2,2-5H3,(H3,17,18,19);1H.
What are the key properties of tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 438.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111083006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).