2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C18H36N4O — CID 109385730

IUPAC2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCN1CC(C)CC(C)C1)N(C)CC1CCOC1
InChIInChI=1S/C18H36N4O/c1-5-19-18(21(4)13-17-6-9-23-14-17)20-7-8-22-11-15(2)10-16(3)12-22/h15-17H,5-14H2,1-4H3,(H,19,20)
InChIKeyVRHAGQOEGCMTCS-UHFFFAOYSA-N
MW324.51 g/mol
LogP1.90
Rot. Bonds6

About 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385730) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385730
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC Name2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCN1CC(C)CC(C)C1)N(C)CC1CCOC1
InChIInChI=1S/C18H36N4O/c1-5-19-18(21(4)13-17-6-9-23-14-17)20-7-8-22-11-15(2)10-16(3)12-22/h15-17H,5-14H2,1-4H3,(H,19,20)
InChIKeyVRHAGQOEGCMTCS-UHFFFAOYSA-N
XLogP1.90
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 51.90
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'}

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Related Compounds

3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386932
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383389
3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382726
3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382682
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384867
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384254
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109385730) is 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCN1CC(C)CC(C)C1)N(C)CC1CCOC1.
What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is VRHAGQOEGCMTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O/c1-5-19-18(21(4)13-17-6-9-23-14-17)20-7-8-22-11-15(2)10-16(3)12-22/h15-17H,5-14H2,1-4H3,(H,19,20).
What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 324.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).