1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C17H29F3IN5OS — CID 111615925

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCN1CC(C)OC(C)C1.I
InChIInChI=1S/C17H28F3N5OS.HI/c1-4-21-16(23-8-15-24-14(11-27-15)17(18,19)20)22-6-5-7-25-9-12(2)26-13(3)10-25;/h11-13H,4-10H2,1-3H3,(H2,21,22,23);1H
InChIKeyRXMRNYWHQKWVJR-UHFFFAOYSA-N
MW535.42 g/mol
LogP3.33
Rot. Bonds7

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111615925) has the molecular formula C17H29F3IN5OS and a molecular weight of 535.42 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111615925
Molecular FormulaC17H29F3IN5OS
Molecular Weight535.42 g/mol
Exact Mass535.11
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCN1CC(C)OC(C)C1.I
InChIInChI=1S/C17H28F3N5OS.HI/c1-4-21-16(23-8-15-24-14(11-27-15)17(18,19)20)22-6-5-7-25-9-12(2)26-13(3)10-25;/h11-13H,4-10H2,1-3H3,(H2,21,22,23);1H
InChIKeyRXMRNYWHQKWVJR-UHFFFAOYSA-N
XLogP3.33
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111615925) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCN1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is RXMRNYWHQKWVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5OS.HI/c1-4-21-16(23-8-15-24-14(11-27-15)17(18,19)20)22-6-5-7-25-9-12(2)26-13(3)10-25;/h11-13H,4-10H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 535.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).