2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C16H28IN3O2 — CID 109394149

IUPAC2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESI.N/C(=N\CC1CCCO1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C16H27N3O2.HI/c17-15(18-10-11-4-3-8-20-11)19-13-12-5-9-21-14(12)16(13)6-1-2-7-16;/h11-14H,1-10H2,(H3,17,18,19);1H
InChIKeyPDGUHQFTXDPGIU-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.04
Rot. Bonds3

About 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109394149) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
PubChem CID109394149
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESI.N/C(=N\CC1CCCO1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C16H27N3O2.HI/c17-15(18-10-11-4-3-8-20-11)19-13-12-5-9-21-14(12)16(13)6-1-2-7-16;/h11-14H,1-10H2,(H3,17,18,19);1H
InChIKeyPDGUHQFTXDPGIU-UHFFFAOYSA-N
XLogP2.04
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.04
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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394337
2-(oxolan-2-ylmethyl)-1-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125944
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 110051980
2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide
CID 111815699
1-(3,3-difluorocyclobutyl)-2-(oxolan-2-ylmethyl)guanidine
CID 120514514
2-ethyl-1-propan-2-yl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401100
1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine
CID 122126043
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392952
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407392
1-butan-2-yl-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109400614
2-(oxolan-2-ylmethyl)-1-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111478634
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109394149) is 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is I.N/C(=N\CC1CCCO1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The InChIKey is PDGUHQFTXDPGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c17-15(18-10-11-4-3-8-20-11)19-13-12-5-9-21-14(12)16(13)6-1-2-7-16;/h11-14H,1-10H2,(H3,17,18,19);1H.
What are the key properties of 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109394149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).