1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide

C12H20IN3O3 — CID 119151246

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccoc1)NCC1COCCO1.I
InChIInChI=1S/C12H19N3O3.HI/c1-13-12(14-6-10-2-3-16-8-10)15-7-11-9-17-4-5-18-11;/h2-3,8,11H,4-7,9H2,1H3,(H2,13,14,15);1H
InChIKeyGRJZGJVUTBDXGV-UHFFFAOYSA-N
MW381.21 g/mol
LogP0.98
Rot. Bonds4

About 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide

1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 119151246) has the molecular formula C12H20IN3O3 and a molecular weight of 381.21 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID119151246
Molecular FormulaC12H20IN3O3
Molecular Weight381.21 g/mol
Exact Mass381.05
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccoc1)NCC1COCCO1.I
InChIInChI=1S/C12H19N3O3.HI/c1-13-12(14-6-10-2-3-16-8-10)15-7-11-9-17-4-5-18-11;/h2-3,8,11H,4-7,9H2,1H3,(H2,13,14,15);1H
InChIKeyGRJZGJVUTBDXGV-UHFFFAOYSA-N
XLogP0.98
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
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

1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130018
1-(furan-3-ylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151203
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151607
1-(2-chloroprop-2-enyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119141140
1-[[1-(dimethylamino)cyclopentyl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151160
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
CID 119140285
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140560
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 91643845
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 119131511
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(furan-3-ylmethylsulfamoyl)benzamide
CID 97193975
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119151151
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
CID 119142120

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide (CID 119151246) is 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccoc1)NCC1COCCO1.I.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is GRJZGJVUTBDXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3.HI/c1-13-12(14-6-10-2-3-16-8-10)15-7-11-9-17-4-5-18-11;/h2-3,8,11H,4-7,9H2,1H3,(H2,13,14,15);1H.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 381.21 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119151246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).