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

C14H31IN4O — CID 109386506

IUPAC3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCNC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C14H30N4O.HI/c1-14(2,3)17-8-7-16-13(15-4)18(5)10-12-6-9-19-11-12;/h12,17H,6-11H2,1-5H3,(H,15,16);1H
InChIKeyBJKDNTLENKGILC-UHFFFAOYSA-N
MW398.33 g/mol
LogP1.54
Rot. Bonds5

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

3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386506) has the molecular formula C14H31IN4O and a molecular weight of 398.33 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386506
Molecular FormulaC14H31IN4O
Molecular Weight398.33 g/mol
Exact Mass398.15
IUPAC Name3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCNC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C14H30N4O.HI/c1-14(2,3)17-8-7-16-13(15-4)18(5)10-12-6-9-19-11-12;/h12,17H,6-11H2,1-5H3,(H,15,16);1H
InChIKeyBJKDNTLENKGILC-UHFFFAOYSA-N
XLogP1.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
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-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382413
3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386450
3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385916
3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381598
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
3-[2-[ethyl(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383912
3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386481

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386506) is 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCNC(C)(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BJKDNTLENKGILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O.HI/c1-14(2,3)17-8-7-16-13(15-4)18(5)10-12-6-9-19-11-12;/h12,17H,6-11H2,1-5H3,(H,15,16);1H.
What are the key properties of 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 398.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).