2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide

C15H22IN3O — CID 111071333

IUPAC2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1cc2ccccc2o1.I
InChIInChI=1S/C15H21N3O.HI/c1-11(2)7-8-17-15(16)18-10-13-9-12-5-3-4-6-14(12)19-13;/h3-6,9,11H,7-8,10H2,1-2H3,(H3,16,17,18);1H
InChIKeyNWEGUNQVEBIKGE-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.50
Rot. Bonds5

About 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide

2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111071333) has the molecular formula C15H22IN3O and a molecular weight of 387.27 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111071333
Molecular FormulaC15H22IN3O
Molecular Weight387.27 g/mol
Exact Mass387.08
IUPAC Name2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1cc2ccccc2o1.I
InChIInChI=1S/C15H21N3O.HI/c1-11(2)7-8-17-15(16)18-10-13-9-12-5-3-4-6-14(12)19-13;/h3-6,9,11H,7-8,10H2,1-2H3,(H3,16,17,18);1H
InChIKeyNWEGUNQVEBIKGE-UHFFFAOYSA-N
XLogP3.50
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;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-(1-benzofuran-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111071410
2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814257
1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111818100
2-[2-(1-benzofuran-2-yl)ethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111818113
1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111820163
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809343
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
2-(1-benzofuran-2-ylmethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111071384
1-(3-methylbutyl)-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030275
1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111078272

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide (CID 111071333) is 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/Cc1cc2ccccc2o1.I.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is NWEGUNQVEBIKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O.HI/c1-11(2)7-8-17-15(16)18-10-13-9-12-5-3-4-6-14(12)19-13;/h3-6,9,11H,7-8,10H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide?
2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 387.27 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111071333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).