2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide

C15H24IN3O2 — CID 119119477

IUPAC2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1COCCO1.I
InChIInChI=1S/C15H23N3O2.HI/c1-18(2)15(16-10-13-6-4-3-5-7-13)17-11-14-12-19-8-9-20-14;/h3-7,14H,8-12H2,1-2H3,(H,16,17);1H
InChIKeyLQYIWAHDPQIRMX-UHFFFAOYSA-N
MW405.28 g/mol
LogP1.73
Rot. Bonds4

About 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide (PubChem CID 119119477) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide
PubChem CID119119477
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Name2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1COCCO1.I
InChIInChI=1S/C15H23N3O2.HI/c1-18(2)15(16-10-13-6-4-3-5-7-13)17-11-14-12-19-8-9-20-14;/h3-7,14H,8-12H2,1-2H3,(H,16,17);1H
InChIKeyLQYIWAHDPQIRMX-UHFFFAOYSA-N
XLogP1.73
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 51.73
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-benzyl-1,1-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111032620
2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800046
1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132025
2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065393
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573
1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine
CID 119131610
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082933
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132055
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-benzyl-1,1-dimethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111028586
2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382961

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide (CID 119119477) is 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCC1COCCO1.I.
What is the InChIKey of 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide?
The InChIKey is LQYIWAHDPQIRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.HI/c1-18(2)15(16-10-13-6-4-3-5-7-13)17-11-14-12-19-8-9-20-14;/h3-7,14H,8-12H2,1-2H3,(H,16,17);1H.
What are the key properties of 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide has a molecular weight of 405.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119119477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).