2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine

C19H22F3N3O3 — CID 110926143

IUPAC2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H22F3N3O3/c1-27-15-6-2-13(3-7-15)10-11-24-18(23)25-12-17(26)14-4-8-16(9-5-14)28-19(20,21)22/h2-9,17,26H,10-12H2,1H3,(H3,23,24,25)
InChIKeyCQBHGHFZZDBMJA-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.77
Rot. Bonds8

About 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine

2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 110926143) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID110926143
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H22F3N3O3/c1-27-15-6-2-13(3-7-15)10-11-24-18(23)25-12-17(26)14-4-8-16(9-5-14)28-19(20,21)22/h2-9,17,26H,10-12H2,1H3,(H3,23,24,25)
InChIKeyCQBHGHFZZDBMJA-UHFFFAOYSA-N
XLogP2.77
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.77
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'}

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Related Compounds

2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine
CID 111067464
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295991
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295990
2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 52527020
2-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 51135359
1-[2-(4-methoxyphenyl)ethyl]-2-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 52500269
2-(3-hydroxy-2-phenylpropyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111799974
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine (CID 110926143) is 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CC(O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is CQBHGHFZZDBMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-27-15-6-2-13(3-7-15)10-11-24-18(23)25-12-17(26)14-4-8-16(9-5-14)28-19(20,21)22/h2-9,17,26H,10-12H2,1H3,(H3,23,24,25).
What are the key properties of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 397.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 110926143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).