1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C17H28IN3O2 — CID 111124454

IUPAC1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc2c1OC(C)(C)C2)NC(C)C.I
InChIInChI=1S/C17H27N3O2.HI/c1-12(2)20-16(18-5)19-9-10-21-14-8-6-7-13-11-17(3,4)22-15(13)14;/h6-8,12H,9-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyFKYAAHOVXZDLRO-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111124454) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111124454
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc2c1OC(C)(C)C2)NC(C)C.I
InChIInChI=1S/C17H27N3O2.HI/c1-12(2)20-16(18-5)19-9-10-21-14-8-6-7-13-11-17(3,4)22-15(13)14;/h6-8,12H,9-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyFKYAAHOVXZDLRO-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605235
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017837
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]cyclohexanecarboxamide
CID 39285980
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(4-methoxyphenoxy)propanamide
CID 55614893
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol
CID 64804395
3-(carbamoylamino)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]propanamide
CID 47031231
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383913
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
N-[2-(2-chlorophenoxy)ethyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 4918924
2-(4-cyanophenoxy)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]propanamide
CID 46401774
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol
CID 64804749

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111124454) is 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCCOc1cccc2c1OC(C)(C)C2)NC(C)C.I.
What is the InChIKey of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is FKYAAHOVXZDLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-12(2)20-16(18-5)19-9-10-21-14-8-6-7-13-11-17(3,4)22-15(13)14;/h6-8,12H,9-11H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111124454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).