1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C20H33IN4O — CID 111562581

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N\C)NCCc2ccc3c(c2)CCO3)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-3-24-11-4-5-17(15-24)14-23-20(21-2)22-10-8-16-6-7-19-18(13-16)9-12-25-19;/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyWTGHXOSRKSOUFB-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.68
Rot. Bonds6

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111562581) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111562581
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N\C)NCCc2ccc3c(c2)CCO3)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-3-24-11-4-5-17(15-24)14-23-20(21-2)22-10-8-16-6-7-19-18(13-16)9-12-25-19;/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyWTGHXOSRKSOUFB-UHFFFAOYSA-N
XLogP2.68
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.68
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'}

Analyze 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
CID 65429731
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395952
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111563269
1-[2-(3,5-dimethylphenyl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111648858
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111562296
2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111562281
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111562794
1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111826609
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111562549
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355449
1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111358442

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111562581) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC(CN/C(=N\C)NCCc2ccc3c(c2)CCO3)C1.I.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WTGHXOSRKSOUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-3-24-11-4-5-17(15-24)14-23-20(21-2)22-10-8-16-6-7-19-18(13-16)9-12-25-19;/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111562581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).