1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C21H28FN3O3 — CID 111853264

IUPAC1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESCCOc1c(OC)cc(CN/C(=N/C)NCc2ccc(F)c(C)c2)cc1OC
InChIInChI=1S/C21H28FN3O3/c1-6-28-20-18(26-4)10-16(11-19(20)27-5)13-25-21(23-3)24-12-15-7-8-17(22)14(2)9-15/h7-11H,6,12-13H2,1-5H3,(H2,23,24,25)
InChIKeyHCLLPGSSRZSDMX-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.42
Rot. Bonds8

About 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111853264) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111853264
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESCCOc1c(OC)cc(CN/C(=N/C)NCc2ccc(F)c(C)c2)cc1OC
InChIInChI=1S/C21H28FN3O3/c1-6-28-20-18(26-4)10-16(11-19(20)27-5)13-25-21(23-3)24-12-15-7-8-17(22)14(2)9-15/h7-11H,6,12-13H2,1-5H3,(H2,23,24,25)
InChIKeyHCLLPGSSRZSDMX-UHFFFAOYSA-N
XLogP3.42
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.42
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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine 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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244417
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938200
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854125
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250125
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797199
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846767
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111853264) is 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is CCOc1c(OC)cc(CN/C(=N/C)NCc2ccc(F)c(C)c2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is HCLLPGSSRZSDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-6-28-20-18(26-4)10-16(11-19(20)27-5)13-25-21(23-3)24-12-15-7-8-17(22)14(2)9-15/h7-11H,6,12-13H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 389.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111853264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).