1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine

C20H22FN3O2 — CID 119152433

IUPAC1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC(O)c1ccc(F)cc1)N(C)Cc1cc2ccccc2o1
InChIInChI=1S/C20H22FN3O2/c1-22-20(23-12-18(25)14-7-9-16(21)10-8-14)24(2)13-17-11-15-5-3-4-6-19(15)26-17/h3-11,18,25H,12-13H2,1-2H3,(H,22,23)
InChIKeyAKRQDIUSOUNQPT-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.31
Rot. Bonds5

About 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine

1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine (PubChem CID 119152433) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine
PubChem CID119152433
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC(O)c1ccc(F)cc1)N(C)Cc1cc2ccccc2o1
InChIInChI=1S/C20H22FN3O2/c1-22-20(23-12-18(25)14-7-9-16(21)10-8-14)24(2)13-17-11-15-5-3-4-6-19(15)26-17/h3-11,18,25H,12-13H2,1-2H3,(H,22,23)
InChIKeyAKRQDIUSOUNQPT-UHFFFAOYSA-N
XLogP3.31
TPSA61.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.31
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'}

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Related Compounds

1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111991121
1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 119158205
1-(1-benzofuran-2-ylmethyl)-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119155081
1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 86778288
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
CID 119132914
N-(1-benzofuran-2-ylmethyl)-2-fluoro-N-methylbenzamide
CID 110732902
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694815
3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282635
N-(1-benzofuran-2-ylmethyl)-N,2-dimethylpropanamide
CID 110732890
3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
CID 122018707
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119133304

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine (CID 119152433) is 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine is C/N=C(\NCC(O)c1ccc(F)cc1)N(C)Cc1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine?
The InChIKey is AKRQDIUSOUNQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-22-20(23-12-18(25)14-7-9-16(21)10-8-14)24(2)13-17-11-15-5-3-4-6-19(15)26-17/h3-11,18,25H,12-13H2,1-2H3,(H,22,23).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine?
1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine has a molecular weight of 355.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 119152433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).