1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine

C19H22F3N3O4 — CID 111082553

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(O)COc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C19H22F3N3O4/c1-27-16-7-6-13(9-17(16)28-2)25-18(23)24-10-14(26)11-29-15-5-3-4-12(8-15)19(20,21)22/h3-9,14,26H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyDTPMPBUAZTYSTE-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.89
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine (PubChem CID 111082553) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
PubChem CID111082553
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(O)COc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C19H22F3N3O4/c1-27-16-7-6-13(9-17(16)28-2)25-18(23)24-10-14(26)11-29-15-5-3-4-12(8-15)19(20,21)22/h3-9,14,26H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyDTPMPBUAZTYSTE-UHFFFAOYSA-N
XLogP2.89
TPSA98.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.89
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'}

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Related Compounds

2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
CID 111082519
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine
CID 111082657
1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111082621
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-phenylguanidine
CID 110926746
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082642
1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082673
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
1-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
CID 1297891
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111082493

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine (CID 111082553) is 1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine is COc1ccc(N/C(N)=N/CC(O)COc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine?
The InChIKey is DTPMPBUAZTYSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c1-27-16-7-6-13(9-17(16)28-2)25-18(23)24-10-14(26)11-29-15-5-3-4-12(8-15)19(20,21)22/h3-9,14,26H,10-11H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine has a molecular weight of 413.40 g/mol, XLogP of 2.89, 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-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine is sourced from PubChem (CID 111082553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).