3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C15H28IN3O — CID 109385136

IUPAC3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C15H27N3O.HI/c1-16-15(17-9-7-13-5-3-4-6-13)18(2)11-14-8-10-19-12-14;/h5,14H,3-4,6-12H2,1-2H3,(H,16,17);1H
InChIKeyMBIIHBGZOPDMDW-UHFFFAOYSA-N
MW393.31 g/mol
LogP2.65
Rot. Bonds5

About 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385136) has the molecular formula C15H28IN3O and a molecular weight of 393.31 g/mol. Its IUPAC name is 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385136
Molecular FormulaC15H28IN3O
Molecular Weight393.31 g/mol
Exact Mass393.13
IUPAC Name3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C15H27N3O.HI/c1-16-15(17-9-7-13-5-3-4-6-13)18(2)11-14-8-10-19-12-14;/h5,14H,3-4,6-12H2,1-2H3,(H,16,17);1H
InChIKeyMBIIHBGZOPDMDW-UHFFFAOYSA-N
XLogP2.65
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385136) is 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCC1=CCCC1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is MBIIHBGZOPDMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O.HI/c1-16-15(17-9-7-13-5-3-4-6-13)18(2)11-14-8-10-19-12-14;/h5,14H,3-4,6-12H2,1-2H3,(H,16,17);1H.
What are the key properties of 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 393.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).