3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C19H32IN3O — CID 109381413

IUPAC3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)Cc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H31N3O.HI/c1-19(2,12-16-8-6-5-7-9-16)15-21-18(20-3)22(4)13-17-10-11-23-14-17;/h5-9,17H,10-15H2,1-4H3,(H,20,21);1H
InChIKeyAYLMIBJMKWDXCK-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.42
Rot. Bonds6

About 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381413) has the molecular formula C19H32IN3O and a molecular weight of 445.39 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381413
Molecular FormulaC19H32IN3O
Molecular Weight445.39 g/mol
Exact Mass445.16
IUPAC Name3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)Cc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H31N3O.HI/c1-19(2,12-16-8-6-5-7-9-16)15-21-18(20-3)22(4)13-17-10-11-23-14-17;/h5-9,17H,10-15H2,1-4H3,(H,20,21);1H
InChIKeyAYLMIBJMKWDXCK-UHFFFAOYSA-N
XLogP3.42
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384470
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-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381441
3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381367
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 109384582
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 109381702
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
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-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381413) is 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC(C)(C)Cc1ccccc1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is AYLMIBJMKWDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.HI/c1-19(2,12-16-8-6-5-7-9-16)15-21-18(20-3)22(4)13-17-10-11-23-14-17;/h5-9,17H,10-15H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).