2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H30IN3O2 — CID 109399607

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C16H29N3O2.HI/c1-3-17-16(19(2)12-15-7-11-21-13-15)18-8-4-14-5-9-20-10-6-14;/h5,15H,3-4,6-13H2,1-2H3,(H,17,18);1H
InChIKeyYBGDBWXLORMDLY-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.28
Rot. Bonds6

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109399607) has the molecular formula C16H30IN3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109399607
Molecular FormulaC16H30IN3O2
Molecular Weight423.34 g/mol
Exact Mass423.14
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C16H29N3O2.HI/c1-3-17-16(19(2)12-15-7-11-21-13-15)18-8-4-14-5-9-20-10-6-14;/h5,15H,3-4,6-13H2,1-2H3,(H,17,18);1H
InChIKeyYBGDBWXLORMDLY-UHFFFAOYSA-N
XLogP2.28
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109399607) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YBGDBWXLORMDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.HI/c1-3-17-16(19(2)12-15-7-11-21-13-15)18-8-4-14-5-9-20-10-6-14;/h5,15H,3-4,6-13H2,1-2H3,(H,17,18);1H.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109399607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).