2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine

C21H27F2N3O2 — CID 111902011

IUPAC2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27F2N3O2/c1-4-24-21(26-14-16-13-17(22)8-9-18(16)23)25-11-5-6-15-7-10-19(27-2)20(12-15)28-3/h7-10,12-13H,4-6,11,14H2,1-3H3,(H2,24,25,26)
InChIKeyXDEVEFOEQDTKOJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.67
Rot. Bonds9

About 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine

2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine (PubChem CID 111902011) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
PubChem CID111902011
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27F2N3O2/c1-4-24-21(26-14-16-13-17(22)8-9-18(16)23)25-11-5-6-15-7-10-19(27-2)20(12-15)28-3/h7-10,12-13H,4-6,11,14H2,1-3H3,(H2,24,25,26)
InChIKeyXDEVEFOEQDTKOJ-UHFFFAOYSA-N
XLogP3.67
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.67
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-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574255
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937597
1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111783091
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213336
4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873464
1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200344
2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111903530
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111213393

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine (CID 111902011) is 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine?
The InChIKey is XDEVEFOEQDTKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-4-24-21(26-14-16-13-17(22)8-9-18(16)23)25-11-5-6-15-7-10-19(27-2)20(12-15)28-3/h7-10,12-13H,4-6,11,14H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine?
2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine has a molecular weight of 391.46 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111902011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).