3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C20H32IN3O3 — CID 109383913

IUPAC3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc2c1OC(C)(C)C2)N(C)CC1CCOC1.I
InChIInChI=1S/C20H31N3O3.HI/c1-20(2)12-16-6-5-7-17(18(16)26-20)25-11-9-22-19(21-3)23(4)13-15-8-10-24-14-15;/h5-7,15H,8-14H2,1-4H3,(H,21,22);1H
InChIKeyPSPGFZXUYGMUOZ-UHFFFAOYSA-N
MW489.40 g/mol
LogP2.94
Rot. Bonds6

About 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383913) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383913
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC Name3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc2c1OC(C)(C)C2)N(C)CC1CCOC1.I
InChIInChI=1S/C20H31N3O3.HI/c1-20(2)12-16-6-5-7-17(18(16)26-20)25-11-9-22-19(21-3)23(4)13-15-8-10-24-14-15;/h5-7,15H,8-14H2,1-4H3,(H,21,22);1H
InChIKeyPSPGFZXUYGMUOZ-UHFFFAOYSA-N
XLogP2.94
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383243
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109383239
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111124454
3-[3-(4-chloro-2-methylphenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384044
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]cyclohexanecarboxamide
CID 39285980
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381421

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383913) is 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCOc1cccc2c1OC(C)(C)C2)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PSPGFZXUYGMUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-20(2)12-16-6-5-7-17(18(16)26-20)25-11-9-22-19(21-3)23(4)13-15-8-10-24-14-15;/h5-7,15H,8-14H2,1-4H3,(H,21,22);1H.
What are the key properties of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).