1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide

C20H23FIN3O2 — CID 119133304

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(O)c1cccc(F)c1)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C20H22FN3O2.HI/c1-13(19-11-15-6-3-4-9-18(15)26-19)24-20(22-2)23-12-17(25)14-7-5-8-16(21)10-14;/h3-11,13,17,25H,12H2,1-2H3,(H2,22,23,24);1H
InChIKeyVLRWVWMAIQPVEB-UHFFFAOYSA-N
MW483.33 g/mol
LogP4.15
Rot. Bonds5

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide

1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide (PubChem CID 119133304) has the molecular formula C20H23FIN3O2 and a molecular weight of 483.33 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
PubChem CID119133304
Molecular FormulaC20H23FIN3O2
Molecular Weight483.33 g/mol
Exact Mass483.08
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(O)c1cccc(F)c1)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C20H22FN3O2.HI/c1-13(19-11-15-6-3-4-9-18(15)26-19)24-20(22-2)23-12-17(25)14-7-5-8-16(21)10-14;/h3-11,13,17,25H,12H2,1-2H3,(H2,22,23,24);1H
InChIKeyVLRWVWMAIQPVEB-UHFFFAOYSA-N
XLogP4.15
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 54.15
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

1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
CID 119133279
(1S)-N-[1-(1-benzofuran-2-yl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81353159
N-[1-(1-benzofuran-2-yl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 43205961
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119133303
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 119133298
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 75532587
1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111518321
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111378124
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501433
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 18088031
4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111378096
N-[1-(1-benzofuran-2-yl)ethyl]-3-fluoroaniline
CID 43194276

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide (CID 119133304) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(O)c1cccc(F)c1)NC(C)c1cc2ccccc2o1.I.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide?
The InChIKey is VLRWVWMAIQPVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2.HI/c1-13(19-11-15-6-3-4-9-18(15)26-19)24-20(22-2)23-12-17(25)14-7-5-8-16(21)10-14;/h3-11,13,17,25H,12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide?
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide has a molecular weight of 483.33 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119133304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).