1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

C17H20FN3O2 — CID 111794638

IUPAC1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1ccc(O)c(F)c1
InChIInChI=1S/C17H20FN3O2/c1-19-17(20-10-12-4-3-5-14(8-12)23-2)21-11-13-6-7-16(22)15(18)9-13/h3-9,22H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyQMSBLZZZMVWIEZ-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.41
Rot. Bonds5

About 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111794638) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111794638
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1ccc(O)c(F)c1
InChIInChI=1S/C17H20FN3O2/c1-19-17(20-10-12-4-3-5-14(8-12)23-2)21-11-13-6-7-16(22)15(18)9-13/h3-9,22H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyQMSBLZZZMVWIEZ-UHFFFAOYSA-N
XLogP2.41
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.41
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'}

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Related Compounds

1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250125
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111795052
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797199
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111249559
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111250061
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111249337
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111249404
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981529
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250801

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (CID 111794638) is 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cccc(OC)c1)NCc1ccc(O)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is QMSBLZZZMVWIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-19-17(20-10-12-4-3-5-14(8-12)23-2)21-11-13-6-7-16(22)15(18)9-13/h3-9,22H,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 317.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111794638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).