2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine

C18H22FN3O3 — CID 111058164

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(O)c2ccccc2F)cc1OC
InChIInChI=1S/C18H22FN3O3/c1-24-16-8-7-12(9-17(16)25-2)10-21-18(20)22-11-15(23)13-5-3-4-6-14(13)19/h3-9,15,23H,10-11H2,1-2H3,(H3,20,21,22)
InChIKeyPLOKGZUOZVHNEC-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.98
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 111058164) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
PubChem CID111058164
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(O)c2ccccc2F)cc1OC
InChIInChI=1S/C18H22FN3O3/c1-24-16-8-7-12(9-17(16)25-2)10-21-18(20)22-11-15(23)13-5-3-4-6-14(13)19/h3-9,15,23H,10-11H2,1-2H3,(H3,20,21,22)
InChIKeyPLOKGZUOZVHNEC-UHFFFAOYSA-N
XLogP1.98
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803148
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
CID 111032440
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054390
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]guanidine
CID 111056543
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111757995
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
CID 111816912
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine (CID 111058164) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine is COc1ccc(C/N=C(\N)NCC(O)c2ccccc2F)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
The InChIKey is PLOKGZUOZVHNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-24-16-8-7-12(9-17(16)25-2)10-21-18(20)22-11-15(23)13-5-3-4-6-14(13)19/h3-9,15,23H,10-11H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 347.39 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111058164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).