3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide

C16H29IN4O2 — CID 119160127

IUPAC3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1(N(C)C)CCOCC1)N(C)Cc1ccco1.I
InChIInChI=1S/C16H28N4O2.HI/c1-17-15(20(4)12-14-6-5-9-22-14)18-13-16(19(2)3)7-10-21-11-8-16;/h5-6,9H,7-8,10-13H2,1-4H3,(H,17,18);1H
InChIKeyOAYXEYJQKYHSJW-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.02
Rot. Bonds5

About 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide

3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 119160127) has the molecular formula C16H29IN4O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID119160127
Molecular FormulaC16H29IN4O2
Molecular Weight436.34 g/mol
Exact Mass436.13
IUPAC Name3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1(N(C)C)CCOCC1)N(C)Cc1ccco1.I
InChIInChI=1S/C16H28N4O2.HI/c1-17-15(20(4)12-14-6-5-9-22-14)18-13-16(19(2)3)7-10-21-11-8-16;/h5-6,9H,7-8,10-13H2,1-4H3,(H,17,18);1H
InChIKeyOAYXEYJQKYHSJW-UHFFFAOYSA-N
XLogP2.02
TPSA53.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421480
2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119132289
1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119132284
3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
CID 119160342
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514361
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111307317
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514647
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
CID 119161383
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
N-[[4-[[furan-2-ylmethyl(methyl)amino]methyl]oxan-4-yl]methyl]propan-2-amine
CID 62391822
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782721
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111517251

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide (CID 119160127) is 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC1(N(C)C)CCOCC1)N(C)Cc1ccco1.I.
What is the InChIKey of 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is OAYXEYJQKYHSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2.HI/c1-17-15(20(4)12-14-6-5-9-22-14)18-13-16(19(2)3)7-10-21-11-8-16;/h5-6,9H,7-8,10-13H2,1-4H3,(H,17,18);1H.
What are the key properties of 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119160127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).