1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C19H23F3IN3O2 — CID 111421308

IUPAC1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1cccc(OC)c1O.I
InChIInChI=1S/C19H22F3N3O2.HI/c1-3-23-18(25-12-14-5-4-6-16(27-2)17(14)26)24-11-13-7-9-15(10-8-13)19(20,21)22;/h4-10,26H,3,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyJDJWQQDINZGTOK-UHFFFAOYSA-N
MW509.31 g/mol
LogP4.29
Rot. Bonds6

About 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111421308) has the molecular formula C19H23F3IN3O2 and a molecular weight of 509.31 g/mol. Its IUPAC name is 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111421308
Molecular FormulaC19H23F3IN3O2
Molecular Weight509.31 g/mol
Exact Mass509.08
IUPAC Name1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1cccc(OC)c1O.I
InChIInChI=1S/C19H22F3N3O2.HI/c1-3-23-18(25-12-14-5-4-6-16(27-2)17(14)26)24-11-13-7-9-15(10-8-13)19(20,21)22;/h4-10,26H,3,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyJDJWQQDINZGTOK-UHFFFAOYSA-N
XLogP4.29
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.31
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420779
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378079
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231252
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420287
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111217652
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202141
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111266004
1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111420951
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111216364
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111636692
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111986047

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111421308) is 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1cccc(OC)c1O.I.
What is the InChIKey of 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JDJWQQDINZGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2.HI/c1-3-23-18(25-12-14-5-4-6-16(27-2)17(14)26)24-11-13-7-9-15(10-8-13)19(20,21)22;/h4-10,26H,3,11-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 509.31 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111421308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).