1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

C20H21F3N4O — CID 111972092

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H21F3N4O/c1-24-20(27-12-14-4-2-3-5-18(14)28-19(22)23)25-9-8-13-11-26-17-7-6-15(21)10-16(13)17/h2-7,10-11,19,26H,8-9,12H2,1H3,(H2,24,25,27)
InChIKeyFKGWLZPALLDOTC-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.82
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 111972092) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID111972092
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H21F3N4O/c1-24-20(27-12-14-4-2-3-5-18(14)28-19(22)23)25-9-8-13-11-26-17-7-6-15(21)10-16(13)17/h2-7,10-11,19,26H,8-9,12H2,1H3,(H2,24,25,27)
InChIKeyFKGWLZPALLDOTC-UHFFFAOYSA-N
XLogP3.82
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111788155
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111973376
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111788616
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972911
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111972603
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111788113
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995407
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111973300

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (CID 111972092) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is FKGWLZPALLDOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-24-20(27-12-14-4-2-3-5-18(14)28-19(22)23)25-9-8-13-11-26-17-7-6-15(21)10-16(13)17/h2-7,10-11,19,26H,8-9,12H2,1H3,(H2,24,25,27).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 390.41 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111972092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).