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

C15H31IN4O — CID 109382413

IUPAC3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)N(C)CC1CCOC1)C1CC1.I
InChIInChI=1S/C15H30N4O.HI/c1-4-19(14-5-6-14)9-8-17-15(16-2)18(3)11-13-7-10-20-12-13;/h13-14H,4-12H2,1-3H3,(H,16,17);1H
InChIKeyHHWARGLSGUMYQU-UHFFFAOYSA-N
MW410.34 g/mol
LogP1.63
Rot. Bonds7

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

3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382413) has the molecular formula C15H31IN4O and a molecular weight of 410.34 g/mol. Its IUPAC name is 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382413
Molecular FormulaC15H31IN4O
Molecular Weight410.34 g/mol
Exact Mass410.15
IUPAC Name3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)N(C)CC1CCOC1)C1CC1.I
InChIInChI=1S/C15H30N4O.HI/c1-4-19(14-5-6-14)9-8-17-15(16-2)18(3)11-13-7-10-20-12-13;/h13-14H,4-12H2,1-3H3,(H,16,17);1H
InChIKeyHHWARGLSGUMYQU-UHFFFAOYSA-N
XLogP1.63
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 51.63
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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Related Compounds

3-[2-[ethyl(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383912
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385892
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385916
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381598

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382413) is 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN(CCN/C(=N\C)N(C)CC1CCOC1)C1CC1.I.
What is the InChIKey of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is HHWARGLSGUMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O.HI/c1-4-19(14-5-6-14)9-8-17-15(16-2)18(3)11-13-7-10-20-12-13;/h13-14H,4-12H2,1-3H3,(H,16,17);1H.
What are the key properties of 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 410.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).