tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide

C16H31IN4O2 — CID 110980602

IUPACtert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC=CCN/C(=N\C)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H30N4O2.HI/c1-6-10-18-14(17-5)19-12-13-9-7-8-11-20(13)15(21)22-16(2,3)4;/h6,13H,1,7-12H2,2-5H3,(H2,17,18,19);1H
InChIKeyMRYHMLNYHLKXEV-UHFFFAOYSA-N
MW438.35 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 110980602) has the molecular formula C16H31IN4O2 and a molecular weight of 438.35 g/mol. Its IUPAC name is tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID110980602
Molecular FormulaC16H31IN4O2
Molecular Weight438.35 g/mol
Exact Mass438.15
IUPAC Nametert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC=CCN/C(=N\C)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H30N4O2.HI/c1-6-10-18-14(17-5)19-12-13-9-7-8-11-20(13)15(21)22-16(2,3)4;/h6,13H,1,7-12H2,2-5H3,(H2,17,18,19);1H
InChIKeyMRYHMLNYHLKXEV-UHFFFAOYSA-N
XLogP2.74
TPSA65.96 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 ≤ 52.74
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 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 110980603
tert-butyl 2-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111605363
tert-butyl 2-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110943891
tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111945434
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111569624
tert-butyl 2-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109428492
tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111236937
tert-butyl 2-[[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111592662
tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111535030
tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111354628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 110980602) is tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide is C=CCN/C(=N\C)NCC1CCCCN1C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is MRYHMLNYHLKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2.HI/c1-6-10-18-14(17-5)19-12-13-9-7-8-11-20(13)15(21)22-16(2,3)4;/h6,13H,1,7-12H2,2-5H3,(H2,17,18,19);1H.
What are the key properties of tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 438.35 g/mol, XLogP of 2.74, 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-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110980602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).