2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

C19H30IN3O2 — CID 111712062

IUPAC2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1cc2ccccc2o1)NCC.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-7-15(10-11-23)13-21-19(20-4-2)22-14-17-12-16-8-5-6-9-18(16)24-17;/h5-6,8-9,12,15,23H,3-4,7,10-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyVYVVIGMYNWOGOD-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.90
Rot. Bonds9

About 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111712062) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
PubChem CID111712062
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1cc2ccccc2o1)NCC.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-7-15(10-11-23)13-21-19(20-4-2)22-14-17-12-16-8-5-6-9-18(16)24-17;/h5-6,8-9,12,15,23H,3-4,7,10-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyVYVVIGMYNWOGOD-UHFFFAOYSA-N
XLogP3.90
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.90
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'}

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Related Compounds

2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712063
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979840
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937239
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712623
1-(1-benzofuran-2-ylmethyl)-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952279
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111712919
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983
2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
CID 110997770
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111712697
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111713012
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111713170
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111712840

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111712062) is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/Cc1cc2ccccc2o1)NCC.I.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The InChIKey is VYVVIGMYNWOGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-3-7-15(10-11-23)13-21-19(20-4-2)22-14-17-12-16-8-5-6-9-18(16)24-17;/h5-6,8-9,12,15,23H,3-4,7,10-11,13-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111712062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).