methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C16H29IN4O3 — CID 119131071

IUPACmethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCCCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H28N4O3.HI/c1-17-16(18-12-14(21)19-8-4-3-5-9-19)20-10-6-13(7-11-20)15(22)23-2;/h13H,3-12H2,1-2H3,(H,17,18);1H
InChIKeyKBQXPUKAUHKENO-UHFFFAOYSA-N
MW452.34 g/mol
LogP1.08
Rot. Bonds3

About methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 119131071) has the molecular formula C16H29IN4O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID119131071
Molecular FormulaC16H29IN4O3
Molecular Weight452.34 g/mol
Exact Mass452.13
IUPAC Namemethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCCCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H28N4O3.HI/c1-17-16(18-12-14(21)19-8-4-3-5-9-19)20-10-6-13(7-11-20)15(22)23-2;/h13H,3-12H2,1-2H3,(H,17,18);1H
InChIKeyKBQXPUKAUHKENO-UHFFFAOYSA-N
XLogP1.08
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162
4-ethoxy-N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958694
methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 119131156
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
methyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253809
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
methyl 1-[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980104
N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143190
N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143060
methyl 1-[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254878
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252477
methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251881

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 119131071) is methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCC(=O)N1CCCCC1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is KBQXPUKAUHKENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3.HI/c1-17-16(18-12-14(21)19-8-4-3-5-9-19)20-10-6-13(7-11-20)15(22)23-2;/h13H,3-12H2,1-2H3,(H,17,18);1H.
What are the key properties of methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 119131071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).