1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide

C20H31IN4OS — CID 109416921

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C20H30N4OS.HI/c1-4-21-19(22-13-9-8-12-18-24-16(2)14-26-18)23-15-20(3,25)17-10-6-5-7-11-17;/h5-7,10-11,14,25H,4,8-9,12-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyJIMSOOSSSRPYNZ-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.86
Rot. Bonds9

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 109416921) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID109416921
Molecular FormulaC20H31IN4OS
Molecular Weight502.47 g/mol
Exact Mass502.13
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C20H30N4OS.HI/c1-4-21-19(22-13-9-8-12-18-24-16(2)14-26-18)23-15-20(3,25)17-10-6-5-7-11-17;/h5-7,10-11,14,25H,4,8-9,12-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyJIMSOOSSSRPYNZ-UHFFFAOYSA-N
XLogP3.86
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109417095
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111360768
1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111136423
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111315295
N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide
CID 111385587
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015808
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111315889

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 109416921) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCCCc1nc(C)cs1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is JIMSOOSSSRPYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-4-21-19(22-13-9-8-12-18-24-16(2)14-26-18)23-15-20(3,25)17-10-6-5-7-11-17;/h5-7,10-11,14,25H,4,8-9,12-13,15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109416921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).