1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C12H20IN3O2 — CID 119130018

IUPAC1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccoc1)NCC1CCCO1.I
InChIInChI=1S/C12H19N3O2.HI/c1-13-12(14-7-10-4-6-16-9-10)15-8-11-3-2-5-17-11;/h4,6,9,11H,2-3,5,7-8H2,1H3,(H2,13,14,15);1H
InChIKeyDFQHYYCUHDCQLL-UHFFFAOYSA-N
MW365.22 g/mol
LogP1.74
Rot. Bonds4

About 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119130018) has the molecular formula C12H20IN3O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID119130018
Molecular FormulaC12H20IN3O2
Molecular Weight365.22 g/mol
Exact Mass365.06
IUPAC Name1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccoc1)NCC1CCCO1.I
InChIInChI=1S/C12H19N3O2.HI/c1-13-12(14-7-10-4-6-16-9-10)15-8-11-3-2-5-17-11;/h4,6,9,11H,2-3,5,7-8H2,1H3,(H2,13,14,15);1H
InChIKeyDFQHYYCUHDCQLL-UHFFFAOYSA-N
XLogP1.74
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 51.74
H-Bond Donors ≤ 52
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

1-(furan-3-ylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151203
1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151246
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137596
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760930
2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111138000
1-[(3-chlorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137403
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136574
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 119130018) is 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccoc1)NCC1CCCO1.I.
What is the InChIKey of 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is DFQHYYCUHDCQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.HI/c1-13-12(14-7-10-4-6-16-9-10)15-8-11-3-2-5-17-11;/h4,6,9,11H,2-3,5,7-8H2,1H3,(H2,13,14,15);1H.
What are the key properties of 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 365.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119130018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).