1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C19H30IN3O3 — CID 111776701

IUPAC1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCc1cc2ccccc2o1.I
InChIInChI=1S/C19H29N3O3.HI/c1-3-20-19(21-10-6-12-24-14-13-23-2)22-11-9-17-15-16-7-4-5-8-18(16)25-17;/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMZASNHHNSUQGHC-UHFFFAOYSA-N
MW475.37 g/mol
LogP3.20
Rot. Bonds11

About 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111776701) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111776701
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Name1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCc1cc2ccccc2o1.I
InChIInChI=1S/C19H29N3O3.HI/c1-3-20-19(21-10-6-12-24-14-13-23-2)22-11-9-17-15-16-7-4-5-8-18(16)25-17;/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMZASNHHNSUQGHC-UHFFFAOYSA-N
XLogP3.20
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
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

1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111776656
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111355559
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407106
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111649140
1-[2-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770512
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170429
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405629
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111135487
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111776701) is 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCCOC)NCCc1cc2ccccc2o1.I.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is MZASNHHNSUQGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.HI/c1-3-20-19(21-10-6-12-24-14-13-23-2)22-11-9-17-15-16-7-4-5-8-18(16)25-17;/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 475.37 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111776701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).