methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H34IN3O2 — CID 111252570

IUPACmethyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCC12CC3CC(CC(C3)C1)C2)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-21-19(23-5-3-17(4-6-23)18(24)25-2)22-13-20-10-14-7-15(11-20)9-16(8-14)12-20;/h14-17H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyUOJHUIXJSYEHBP-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.28
Rot. Bonds3

About methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252570) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252570
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Namemethyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCC12CC3CC(CC(C3)C1)C2)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-21-19(23-5-3-17(4-6-23)18(24)25-2)22-13-20-10-14-7-15(11-20)9-16(8-14)12-20;/h14-17H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyUOJHUIXJSYEHBP-UHFFFAOYSA-N
XLogP3.28
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.28
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'}

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Related Compounds

methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
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-(2,2-dimethylcyclopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 119131056
methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254898
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'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254125
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'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253426

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252570) is methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(/NCC12CC3CC(CC(C3)C1)C2)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is UOJHUIXJSYEHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-21-19(23-5-3-17(4-6-23)18(24)25-2)22-13-20-10-14-7-15(11-20)9-16(8-14)12-20;/h14-17H,3-13H2,1-2H3,(H,21,22);1H.
What are the key properties of methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).