1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C21H28IN3O2 — CID 109418203

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C21H27N3O2.HI/c1-3-22-20(24-15-21(2,25)17-10-5-4-6-11-17)23-14-18-13-16-9-7-8-12-19(16)26-18;/h4-12,18,25H,3,13-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyIGTNDEWQSXBGSQ-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.07
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109418203) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109418203
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C21H27N3O2.HI/c1-3-22-20(24-15-21(2,25)17-10-5-4-6-11-17)23-14-18-13-16-9-7-8-12-19(16)26-18;/h4-12,18,25H,3,13-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyIGTNDEWQSXBGSQ-UHFFFAOYSA-N
XLogP3.07
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.07
H-Bond Donors ≤ 53
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654065
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657424
2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111868433
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111949229
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111950126
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111950131
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine
CID 111949747
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418056
4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111949976

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109418203) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCC1Cc2ccccc2O1.I.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is IGTNDEWQSXBGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-3-22-20(24-15-21(2,25)17-10-5-4-6-11-17)23-14-18-13-16-9-7-8-12-19(16)26-18;/h4-12,18,25H,3,13-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).