methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide

C12H20IN3O2 — CID 111253226

IUPACmethyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
SMILESC#CCN/C(=N\C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C12H19N3O2.HI/c1-4-7-14-12(13-2)15-8-5-10(6-9-15)11(16)17-3;/h1,10H,5-9H2,2-3H3,(H,13,14);1H
InChIKeyHIXVHYPMKXUJGC-UHFFFAOYSA-N
MW365.22 g/mol
LogP0.70
Rot. Bonds2

About methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide

methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide (PubChem CID 111253226) has the molecular formula C12H20IN3O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
PubChem CID111253226
Molecular FormulaC12H20IN3O2
Molecular Weight365.22 g/mol
Exact Mass365.06
IUPAC Namemethyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
SMILESC#CCN/C(=N\C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C12H19N3O2.HI/c1-4-7-14-12(13-2)15-8-5-10(6-9-15)11(16)17-3;/h1,10H,5-9H2,2-3H3,(H,13,14);1H
InChIKeyHIXVHYPMKXUJGC-UHFFFAOYSA-N
XLogP0.70
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131071
methyl 1-[N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162
methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 119131156
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252570
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252477
methyl 1-[N-[4-(diethylamino)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253494
methyl 1-[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111255267
methyl 1-[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252633
methyl 1-[N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252016
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252452

Frequently Asked Questions

What is the IUPAC name of methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide (CID 111253226) is methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide is C#CCN/C(=N\C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
The InChIKey is HIXVHYPMKXUJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.HI/c1-4-7-14-12(13-2)15-8-5-10(6-9-15)11(16)17-3;/h1,10H,5-9H2,2-3H3,(H,13,14);1H.
What are the key properties of methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide has a molecular weight of 365.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).