1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H33IN4O — CID 109381657

IUPAC1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1CCN(C)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C16H32N4O.HI/c1-17-16(20(3)12-15-7-11-21-13-15)18-8-4-14-5-9-19(2)10-6-14;/h14-15H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyXALQFJFIQAISIH-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.88
Rot. Bonds5

About 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381657) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381657
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1CCN(C)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C16H32N4O.HI/c1-17-16(20(3)12-15-7-11-21-13-15)18-8-4-14-5-9-19(2)10-6-14;/h14-15H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyXALQFJFIQAISIH-UHFFFAOYSA-N
XLogP1.88
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381657) is 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCC1CCN(C)CC1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is XALQFJFIQAISIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-17-16(20(3)12-15-7-11-21-13-15)18-8-4-14-5-9-19(2)10-6-14;/h14-15H,4-13H2,1-3H3,(H,17,18);1H.
What are the key properties of 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).