1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

C18H22FN3O2 — CID 111409989

IUPAC1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1cccc(F)c1
InChIInChI=1S/C18H22FN3O2/c1-20-18(22-13-14-4-3-5-15(19)12-14)21-10-11-24-17-8-6-16(23-2)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyNFSAVBKRQAOFCQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.58
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (PubChem CID 111409989) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
PubChem CID111409989
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1cccc(F)c1
InChIInChI=1S/C18H22FN3O2/c1-20-18(22-13-14-4-3-5-15(19)12-14)21-10-11-24-17-8-6-16(23-2)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyNFSAVBKRQAOFCQ-UHFFFAOYSA-N
XLogP2.58
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[3-(3-fluorophenyl)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111835671
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410888
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545
N-ethyl-3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410438
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111410613

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (CID 111409989) is 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is C/N=C(/NCCOc1ccc(OC)cc1)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The InChIKey is NFSAVBKRQAOFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-20-18(22-13-14-4-3-5-15(19)12-14)21-10-11-24-17-8-6-16(23-2)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine has a molecular weight of 331.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 111409989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).