2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine

C23H28F3N3O3 — CID 19781164

IUPAC2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N=C(N)N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C23H28F3N3O3/c1-12-13(2)20-16(14(3)19(12)30)7-8-22(4,32-20)9-10-31-15-5-6-18(29-21(27)28)17(11-15)23(24,25)26/h5-6,11,30H,7-10H2,1-4H3,(H4,27,28,29)
InChIKeyRICAXJIBTWLZGI-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.79
Rot. Bonds5

About 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine

2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine (PubChem CID 19781164) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine
PubChem CID19781164
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N=C(N)N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C23H28F3N3O3/c1-12-13(2)20-16(14(3)19(12)30)7-8-22(4,32-20)9-10-31-15-5-6-18(29-21(27)28)17(11-15)23(24,25)26/h5-6,11,30H,7-10H2,1-4H3,(H4,27,28,29)
InChIKeyRICAXJIBTWLZGI-UHFFFAOYSA-N
XLogP4.79
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.79
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-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride
CID 22417443
2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride
CID 22417371
1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide
CID 67766289
4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide
CID 22417441
3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 22417357
2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride
CID 19781149
ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate
CID 19781155
3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride
CID 22417434
2-[4-[1-[1-[4-(diaminomethylideneamino)phenyl]-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethoxy]-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]phenyl]guanidine
CID 67800215
2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl 2-sulfanylacetate
CID 88693962
2-[[amino-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]anilino]methylidene]amino]-2-phenoxyacetamide;hydrochloride
CID 67766561
1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride
CID 22417445

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine (CID 19781164) is 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N=C(N)N)c(C(F)(F)F)c1)O2.
What is the InChIKey of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is RICAXJIBTWLZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-12-13(2)20-16(14(3)19(12)30)7-8-22(4,32-20)9-10-31-15-5-6-18(29-21(27)28)17(11-15)23(24,25)26/h5-6,11,30H,7-10H2,1-4H3,(H4,27,28,29).
What are the key properties of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine?
2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 451.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 19781164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).