methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C16H29IN4O3 — CID 109394935

IUPACmethyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NC1CCN(C(=O)OC)CC1.I
InChIInChI=1S/C16H28N4O3.HI/c1-17-15(18-8-3-13-6-11-23-12-7-13)19-14-4-9-20(10-5-14)16(21)22-2;/h6,14H,3-5,7-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyUBFXPTJQGAUBDG-UHFFFAOYSA-N
MW452.34 g/mol
LogP1.74
Rot. Bonds4

About methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 109394935) has the molecular formula C16H29IN4O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID109394935
Molecular FormulaC16H29IN4O3
Molecular Weight452.34 g/mol
Exact Mass452.13
IUPAC Namemethyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NC1CCN(C(=O)OC)CC1.I
InChIInChI=1S/C16H28N4O3.HI/c1-17-15(18-8-3-13-6-11-23-12-7-13)19-14-4-9-20(10-5-14)16(21)22-2;/h6,14H,3-5,7-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyUBFXPTJQGAUBDG-UHFFFAOYSA-N
XLogP1.74
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391303
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 109392238
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109395123
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109395124
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393913
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine
CID 109395578
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 109391757
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide
CID 109394792
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine
CID 109395432
1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109395222
1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75432425

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 109394935) is methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCCC1=CCOCC1)NC1CCN(C(=O)OC)CC1.I.
What is the InChIKey of methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is UBFXPTJQGAUBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3.HI/c1-17-15(18-8-3-13-6-11-23-12-7-13)19-14-4-9-20(10-5-14)16(21)22-2;/h6,14H,3-5,7-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109394935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).