1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H36IN3O2 — CID 111966890

IUPAC1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCC(OCC)C1CCCC1.I
InChIInChI=1S/C18H35N3O2.HI/c1-3-19-18(21-14-16-10-7-13-23-16)20-12-11-17(22-4-2)15-8-5-6-9-15;/h15-17H,3-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyWCVGIHLNDMFAOD-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.32
Rot. Bonds9

About 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111966890) has the molecular formula C18H36IN3O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111966890
Molecular FormulaC18H36IN3O2
Molecular Weight453.41 g/mol
Exact Mass453.19
IUPAC Name1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCC(OCC)C1CCCC1.I
InChIInChI=1S/C18H35N3O2.HI/c1-3-19-18(21-14-16-10-7-13-23-16)20-12-11-17(22-4-2)15-8-5-6-9-15;/h15-17H,3-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyWCVGIHLNDMFAOD-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.32
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'}

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Related Compounds

1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
1-cyclopentyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110991164
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137222
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111692069
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137818
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-2-(oxolan-2-ylmethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111137940
methyl 5-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111139630
1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 110965796

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111966890) is 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCC(OCC)C1CCCC1.I.
What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is WCVGIHLNDMFAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2.HI/c1-3-19-18(21-14-16-10-7-13-23-16)20-12-11-17(22-4-2)15-8-5-6-9-15;/h15-17H,3-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111966890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).