1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide

C18H33IN4O — CID 109395123

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C18H32N4O.HI/c1-19-18(20-10-6-15-8-12-23-13-9-15)21-16-7-11-22(14-16)17-4-2-3-5-17;/h8,16-17H,2-7,9-14H2,1H3,(H2,19,20,21);1H
InChIKeyHMRCRZAJVJHBEF-UHFFFAOYSA-N
MW448.39 g/mol
LogP2.52
Rot. Bonds5

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109395123) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID109395123
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C18H32N4O.HI/c1-19-18(20-10-6-15-8-12-23-13-9-15)21-16-7-11-22(14-16)17-4-2-3-5-17;/h8,16-17H,2-7,9-14H2,1H3,(H2,19,20,21);1H
InChIKeyHMRCRZAJVJHBEF-UHFFFAOYSA-N
XLogP2.52
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.52
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

1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109395124
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
methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 109394935
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 119150649
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-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393913
1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75432425
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine
CID 109395578
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 119150579
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109394946

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109395123) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is HMRCRZAJVJHBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-19-18(20-10-6-15-8-12-23-13-9-15)21-16-7-11-22(14-16)17-4-2-3-5-17;/h8,16-17H,2-7,9-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109395123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).