1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide

C19H23FIN3O3 — CID 111713957

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC(OC)c1ccc(F)cc1.I
InChIInChI=1S/C19H22FN3O3.HI/c1-21-19(22-10-13-3-8-16-17(9-13)26-12-25-16)23-11-18(24-2)14-4-6-15(20)7-5-14;/h3-9,18H,10-12H2,1-2H3,(H2,21,22,23);1H
InChIKeySMTPTOYVTPUBLD-UHFFFAOYSA-N
MW487.31 g/mol
LogP3.23
Rot. Bonds6

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide (PubChem CID 111713957) has the molecular formula C19H23FIN3O3 and a molecular weight of 487.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
PubChem CID111713957
Molecular FormulaC19H23FIN3O3
Molecular Weight487.31 g/mol
Exact Mass487.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC(OC)c1ccc(F)cc1.I
InChIInChI=1S/C19H22FN3O3.HI/c1-21-19(22-10-13-3-8-16-17(9-13)26-12-25-16)23-11-18(24-2)14-4-6-15(20)7-5-14;/h3-9,18H,10-12H2,1-2H3,(H2,21,22,23);1H
InChIKeySMTPTOYVTPUBLD-UHFFFAOYSA-N
XLogP3.23
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
CID 119152965
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713835
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111714104
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111713848
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111843375
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine
CID 111843362
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111714014
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111875798
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
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide (CID 111713957) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc2c(c1)OCO2)NCC(OC)c1ccc(F)cc1.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide?
The InChIKey is SMTPTOYVTPUBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3.HI/c1-21-19(22-10-13-3-8-16-17(9-13)26-12-25-16)23-11-18(24-2)14-4-6-15(20)7-5-14;/h3-9,18H,10-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide has a molecular weight of 487.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 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-methoxyethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111713957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).