1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide

C13H26IN3O2 — CID 119955539

IUPAC1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1(CO)CCOCC1)NC1CCCC1
InChIInChI=1S/C13H25N3O2.HI/c14-12(16-11-3-1-2-4-11)15-9-13(10-17)5-7-18-8-6-13;/h11,17H,1-10H2,(H3,14,15,16);1H
InChIKeyJXKMRMYUEUVZJV-UHFFFAOYSA-N
MW383.27 g/mol
LogP1.24
Rot. Bonds4

About 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 119955539) has the molecular formula C13H26IN3O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID119955539
Molecular FormulaC13H26IN3O2
Molecular Weight383.27 g/mol
Exact Mass383.11
IUPAC Name1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1(CO)CCOCC1)NC1CCCC1
InChIInChI=1S/C13H25N3O2.HI/c14-12(16-11-3-1-2-4-11)15-9-13(10-17)5-7-18-8-6-13;/h11,17H,1-10H2,(H3,14,15,16);1H
InChIKeyJXKMRMYUEUVZJV-UHFFFAOYSA-N
XLogP1.24
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.24
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 119955539) is 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide is I.N/C(=N\CC1(CO)CCOCC1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is JXKMRMYUEUVZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.HI/c14-12(16-11-3-1-2-4-11)15-9-13(10-17)5-7-18-8-6-13;/h11,17H,1-10H2,(H3,14,15,16);1H.
What are the key properties of 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 383.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119955539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).