1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide

C17H35IN4O — CID 111919454

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCC(C)C)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C17H34N4O.HI/c1-14(2)13-22-11-9-19-17(18-3)20-15-8-10-21(12-15)16-6-4-5-7-16;/h14-16H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyCNBGAVASPDEHRX-UHFFFAOYSA-N
MW438.40 g/mol
LogP2.46
Rot. Bonds7

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide (PubChem CID 111919454) has the molecular formula C17H35IN4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
PubChem CID111919454
Molecular FormulaC17H35IN4O
Molecular Weight438.40 g/mol
Exact Mass438.19
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCC(C)C)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C17H34N4O.HI/c1-14(2)13-22-11-9-19-17(18-3)20-15-8-10-21(12-15)16-6-4-5-7-16;/h14-16H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyCNBGAVASPDEHRX-UHFFFAOYSA-N
XLogP2.46
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111918596
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111918210
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111918550
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111919841
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111908949
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111919902
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119150643
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111919445
1-(1-cyclopentylpyrrolidin-3-yl)-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111919848
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111923999
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111918268

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide (CID 111919454) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCC(C)C)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
The InChIKey is CNBGAVASPDEHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O.HI/c1-14(2)13-22-11-9-19-17(18-3)20-15-8-10-21(12-15)16-6-4-5-7-16;/h14-16H,4-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide has a molecular weight of 438.40 g/mol, XLogP of 2.46, 7 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)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111919454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).