1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

C18H30IN3O2 — CID 111179456

IUPAC1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCC(C)C)OC(C)C2.I
InChIInChI=1S/C18H29N3O2.HI/c1-6-22-16-8-14-7-13(4)23-17(14)9-15(16)11-21-18(19-5)20-10-12(2)3;/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyTWNVVTMZHFUZQL-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.35
Rot. Bonds6

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179456) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111179456
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCC(C)C)OC(C)C2.I
InChIInChI=1S/C18H29N3O2.HI/c1-6-22-16-8-14-7-13(4)23-17(14)9-15(16)11-21-18(19-5)20-10-12(2)3;/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyTWNVVTMZHFUZQL-UHFFFAOYSA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.35
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-[3-(dimethylamino)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381338
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381262
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111381889
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111381806
1-cyclopentyl-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
CID 110990241
3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111381854
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111381334
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381256
4-[[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111381238
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111518614
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111381683
N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111381892

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111179456) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCC(C)C)OC(C)C2.I.
What is the InChIKey of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is TWNVVTMZHFUZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-6-22-16-8-14-7-13(4)23-17(14)9-15(16)11-21-18(19-5)20-10-12(2)3;/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).