1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C21H25F2N3O3 — CID 111797185

IUPAC1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1cc(OC)c(OC)c(OC)c1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C21H25F2N3O3/c1-24-21(26-16-10-13(16)19-14(22)6-5-7-15(19)23)25-11-12-8-17(27-2)20(29-4)18(9-12)28-3/h5-9,13,16H,10-11H2,1-4H3,(H2,24,25,26)
InChIKeyCJUDUIODZDDAHR-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.21
Rot. Bonds7

About 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111797185) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111797185
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1cc(OC)c(OC)c(OC)c1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C21H25F2N3O3/c1-24-21(26-16-10-13(16)19-14(22)6-5-7-15(19)23)25-11-12-8-17(27-2)20(29-4)18(9-12)28-3/h5-9,13,16H,10-11H2,1-4H3,(H2,24,25,26)
InChIKeyCJUDUIODZDDAHR-UHFFFAOYSA-N
XLogP3.21
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796160
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111772453
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111792647
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111790435
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111203097
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111880023
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794086
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877896
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445048
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797207

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111797185) is 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCc1cc(OC)c(OC)c(OC)c1)NC1CC1c1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is CJUDUIODZDDAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-24-21(26-16-10-13(16)19-14(22)6-5-7-15(19)23)25-11-12-8-17(27-2)20(29-4)18(9-12)28-3/h5-9,13,16H,10-11H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 405.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111797185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).