2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide

C15H32IN3O — CID 86814275

IUPAC2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/CC(C)(C)CC1CCOCC1)N(C)C.I
InChIInChI=1S/C15H31N3O.HI/c1-6-16-14(18(4)5)17-12-15(2,3)11-13-7-9-19-10-8-13;/h13H,6-12H2,1-5H3,(H,16,17);1H
InChIKeyGVCHBSXLQUOZPG-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.97
Rot. Bonds5

About 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide

2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide (PubChem CID 86814275) has the molecular formula C15H32IN3O and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
PubChem CID86814275
Molecular FormulaC15H32IN3O
Molecular Weight397.35 g/mol
Exact Mass397.16
IUPAC Name2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/CC(C)(C)CC1CCOCC1)N(C)C.I
InChIInChI=1S/C15H31N3O.HI/c1-6-16-14(18(4)5)17-12-15(2,3)11-13-7-9-19-10-8-13;/h13H,6-12H2,1-5H3,(H,16,17);1H
InChIKeyGVCHBSXLQUOZPG-UHFFFAOYSA-N
XLogP2.97
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide (CID 86814275) is 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide is CCN/C(=N/CC(C)(C)CC1CCOCC1)N(C)C.I.
What is the InChIKey of 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The InChIKey is GVCHBSXLQUOZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O.HI/c1-6-16-14(18(4)5)17-12-15(2,3)11-13-7-9-19-10-8-13;/h13H,6-12H2,1-5H3,(H,16,17);1H.
What are the key properties of 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide has a molecular weight of 397.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 86814275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).