3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C20H35IN4O — CID 109384470

IUPAC3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H34N4O.HI/c1-17(23(3)14-18-8-6-5-7-9-18)10-12-22-20(21-2)24(4)15-19-11-13-25-16-19;/h5-9,17,19H,10-16H2,1-4H3,(H,21,22);1H
InChIKeyDUYNKHUJSPXSTI-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.06
Rot. Bonds8

About 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109384470) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109384470
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H34N4O.HI/c1-17(23(3)14-18-8-6-5-7-9-18)10-12-22-20(21-2)24(4)15-19-11-13-25-16-19;/h5-9,17,19H,10-16H2,1-4H3,(H,21,22);1H
InChIKeyDUYNKHUJSPXSTI-UHFFFAOYSA-N
XLogP3.06
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.06
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

2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384820
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382419
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
3-[2-[ethyl(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383912
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109384470) is 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCC(C)N(C)Cc1ccccc1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is DUYNKHUJSPXSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-17(23(3)14-18-8-6-5-7-9-18)10-12-22-20(21-2)24(4)15-19-11-13-25-16-19;/h5-9,17,19H,10-16H2,1-4H3,(H,21,22);1H.
What are the key properties of 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109384470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).