1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine

C20H25F2N3O2 — CID 111200344

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCc1c(F)cccc1F
InChIInChI=1S/C20H25F2N3O2/c1-4-23-20(24-11-10-15-16(21)6-5-7-17(15)22)25-13-14-8-9-18(26-2)19(12-14)27-3/h5-9,12H,4,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyJEXNKOGRYQDHNI-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.28
Rot. Bonds8

About 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine

1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111200344) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111200344
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCc1c(F)cccc1F
InChIInChI=1S/C20H25F2N3O2/c1-4-23-20(24-11-10-15-16(21)6-5-7-17(15)22)25-13-14-8-9-18(26-2)19(12-14)27-3/h5-9,12H,4,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyJEXNKOGRYQDHNI-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111213393
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111201438
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111215210
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214343
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine (CID 111200344) is 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCc1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is JEXNKOGRYQDHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2/c1-4-23-20(24-11-10-15-16(21)6-5-7-17(15)22)25-13-14-8-9-18(26-2)19(12-14)27-3/h5-9,12H,4,10-11,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 377.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111200344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).