1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

C20H25F2N3O2 — CID 109462128

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(F)cc(F)c1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H25F2N3O2/c1-23-20(24-8-7-15-11-16(21)13-17(22)12-15)25-18-5-3-6-19(14-18)27-10-4-9-26-2/h3,5-6,11-14H,4,7-10H2,1-2H3,(H2,23,24,25)
InChIKeyUKVHOVPUPXPWPQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.61
Rot. Bonds9

About 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (PubChem CID 109462128) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
PubChem CID109462128
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(F)cc(F)c1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H25F2N3O2/c1-23-20(24-8-7-15-11-16(21)13-17(22)12-15)25-18-5-3-6-19(14-18)27-10-4-9-26-2/h3,5-6,11-14H,4,7-10H2,1-2H3,(H2,23,24,25)
InChIKeyUKVHOVPUPXPWPQ-UHFFFAOYSA-N
XLogP3.61
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.61
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-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461043
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109460435
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide
CID 109460661
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460673
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
3-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109461402
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 109461788
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (CID 109462128) is 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is C/N=C(\NCCc1cc(F)cc(F)c1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The InChIKey is UKVHOVPUPXPWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2/c1-23-20(24-8-7-15-11-16(21)13-17(22)12-15)25-18-5-3-6-19(14-18)27-10-4-9-26-2/h3,5-6,11-14H,4,7-10H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine has a molecular weight of 377.44 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is sourced from PubChem (CID 109462128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).