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

C18H22FN3O — CID 111216805

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccccc1OC
InChIInChI=1S/C18H22FN3O/c1-20-18(21-12-11-14-7-9-16(19)10-8-14)22-13-15-5-3-4-6-17(15)23-2/h3-10H,11-13H2,1-2H3,(H2,20,21,22)
InChIKeyXLQGQJDQFJUHNE-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.74
Rot. Bonds6

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

1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111216805) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111216805
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccccc1OC
InChIInChI=1S/C18H22FN3O/c1-20-18(21-12-11-14-7-9-16(19)10-8-14)22-13-15-5-3-4-6-17(15)23-2/h3-10H,11-13H2,1-2H3,(H2,20,21,22)
InChIKeyXLQGQJDQFJUHNE-UHFFFAOYSA-N
XLogP2.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

N-((4-Methoxyphenyl)methyl)-N',N''-dimethylguanidine
CID 42765
N-(2-methoxybenzyl)cinnamamidine
CID 9900027
2-[2-[[5-[(4-Fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11950660
1-(5-fluoro-2-phenoxyphenyl)-N-methylmethanamine
CID 24208815
(2S,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10495476
2-[2-[[1-[(4-Fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677475
1-Cyclohexyl-3-[(2-methoxyphenyl)methyl]thiourea
CID 2350005
(4-Fluorobenzyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2846620
{2-[(2-Fluorobenzyl)oxy]benzyl}methylamine hydrochloride
CID 2972624
Methoctramine free base
CID 4108
Thiourea, 1-(2-methoxybenzyl)-3-phenethyl-
CID 718609
CM 178-78
CID 128222

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111216805) is 1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1)NCc1ccccc1OC.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is XLQGQJDQFJUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-20-18(21-12-11-14-7-9-16(19)10-8-14)22-13-15-5-3-4-6-17(15)23-2/h3-10H,11-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 315.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111216805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).