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

C16H30IN3O — CID 75432425

IUPAC1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCOCC1)NCCC1CCCC1.I
InChIInChI=1S/C16H29N3O.HI/c1-17-16(18-10-6-14-4-2-3-5-14)19-11-7-15-8-12-20-13-9-15;/h8,14H,2-7,9-13H2,1H3,(H2,17,18,19);1H
InChIKeyMOLUZACILBAJLM-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.09
Rot. Bonds6

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

1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 75432425) has the molecular formula C16H30IN3O and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID75432425
Molecular FormulaC16H30IN3O
Molecular Weight407.34 g/mol
Exact Mass407.14
IUPAC Name1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCOCC1)NCCC1CCCC1.I
InChIInChI=1S/C16H29N3O.HI/c1-17-16(18-10-6-14-4-2-3-5-14)19-11-7-15-8-12-20-13-9-15;/h8,14H,2-7,9-13H2,1H3,(H2,17,18,19);1H
InChIKeyMOLUZACILBAJLM-UHFFFAOYSA-N
XLogP3.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,2-dicyclopropylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75482607
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine
CID 109395578
1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391216
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-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393913
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-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109391685
1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391707
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 109392238
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 109391757

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 75432425) is 1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC1=CCOCC1)NCCC1CCCC1.I.
What is the InChIKey of 1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MOLUZACILBAJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O.HI/c1-17-16(18-10-6-14-4-2-3-5-14)19-11-7-15-8-12-20-13-9-15;/h8,14H,2-7,9-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 407.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 75432425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).