1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine

C18H22FN3O4 — CID 111082621

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(O)COc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H22FN3O4/c1-24-16-8-5-13(9-17(16)25-2)22-18(20)21-10-14(23)11-26-15-6-3-12(19)4-7-15/h3-9,14,23H,10-11H2,1-2H3,(H3,20,21,22)
InChIKeyVXLGBALTQOPBDW-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.01
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine (PubChem CID 111082621) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
PubChem CID111082621
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(O)COc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H22FN3O4/c1-24-16-8-5-13(9-17(16)25-2)22-18(20)21-10-14(23)11-26-15-6-3-12(19)4-7-15/h3-9,14,23H,10-11H2,1-2H3,(H3,20,21,22)
InChIKeyVXLGBALTQOPBDW-UHFFFAOYSA-N
XLogP2.01
TPSA98.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]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-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082642
1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082553
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820299
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082628
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine
CID 111082657
1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058072
2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
CID 167756826
2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111097334
1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082673
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 111097338

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine (CID 111082621) is 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine is COc1ccc(N/C(N)=N/CC(O)COc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
The InChIKey is VXLGBALTQOPBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-24-16-8-5-13(9-17(16)25-2)22-18(20)21-10-14(23)11-26-15-6-3-12(19)4-7-15/h3-9,14,23H,10-11H2,1-2H3,(H3,20,21,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine has a molecular weight of 363.39 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 111082621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).