1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C17H26IN3O2 — CID 111945704

IUPAC1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1cc2ccccc2o1.I
InChIInChI=1S/C17H25N3O2.HI/c1-3-21-11-7-6-10-19-17(18-2)20-13-15-12-14-8-4-5-9-16(14)22-15;/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyNTSWPVQZACZBFQ-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.53
Rot. Bonds8

About 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111945704) has the molecular formula C17H26IN3O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111945704
Molecular FormulaC17H26IN3O2
Molecular Weight431.32 g/mol
Exact Mass431.11
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1cc2ccccc2o1.I
InChIInChI=1S/C17H25N3O2.HI/c1-3-21-11-7-6-10-19-17(18-2)20-13-15-12-14-8-4-5-9-16(14)22-15;/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyNTSWPVQZACZBFQ-UHFFFAOYSA-N
XLogP3.53
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.53
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-(1-benzofuran-2-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904284
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111776656
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111776347
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111247491
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945358
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111776516
1-(3-ethoxypropyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602719
1-[2-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770512
1-(4-ethoxybutyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111943914

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111945704) is 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCc1cc2ccccc2o1.I.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is NTSWPVQZACZBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.HI/c1-3-21-11-7-6-10-19-17(18-2)20-13-15-12-14-8-4-5-9-16(14)22-15;/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111945704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).