1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

C20H26FN3O2 — CID 111361549

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(CN/C(=N/C)NCCc2ccccc2F)cc1OC
InChIInChI=1S/C20H26FN3O2/c1-4-26-18-10-9-15(13-19(18)25-3)14-24-20(22-2)23-12-11-16-7-5-6-8-17(16)21/h5-10,13H,4,11-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyUWVAORWNECLRFU-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.14
Rot. Bonds8

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111361549) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111361549
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(CN/C(=N/C)NCCc2ccccc2F)cc1OC
InChIInChI=1S/C20H26FN3O2/c1-4-26-18-10-9-15(13-19(18)25-3)14-24-20(22-2)23-12-11-16-7-5-6-8-17(16)21/h5-10,13H,4,11-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyUWVAORWNECLRFU-UHFFFAOYSA-N
XLogP3.14
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.14
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

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111202085
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 38383800
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363148
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111361676
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833372
1-[2-(2-fluorophenyl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589131
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474065
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide
CID 111200599
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888769

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (CID 111361549) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is CCOc1ccc(CN/C(=N/C)NCCc2ccccc2F)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is UWVAORWNECLRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-4-26-18-10-9-15(13-19(18)25-3)14-24-20(22-2)23-12-11-16-7-5-6-8-17(16)21/h5-10,13H,4,11-12,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 359.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111361549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).