1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine

C18H20FN3O3 — CID 119152965

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-20-18(22-10-15(23)13-3-5-14(19)6-4-13)21-9-12-2-7-16-17(8-12)25-11-24-16/h2-8,15,23H,9-11H2,1H3,(H2,20,21,22)
InChIKeyWVQRJMSORARDQE-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.95
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine (PubChem CID 119152965) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
PubChem CID119152965
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-20-18(22-10-15(23)13-3-5-14(19)6-4-13)21-9-12-2-7-16-17(8-12)25-11-24-16/h2-8,15,23H,9-11H2,1H3,(H2,20,21,22)
InChIKeyWVQRJMSORARDQE-UHFFFAOYSA-N
XLogP1.95
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
CID 111713957
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine
CID 111843362
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678580
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 71803892
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232551
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111843752
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844189
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580691
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine (CID 119152965) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine is C/N=C(/NCc1ccc2c(c1)OCO2)NCC(O)c1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine?
The InChIKey is WVQRJMSORARDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-20-18(22-10-15(23)13-3-5-14(19)6-4-13)21-9-12-2-7-16-17(8-12)25-11-24-16/h2-8,15,23H,9-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine has a molecular weight of 345.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine is sourced from PubChem (CID 119152965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).