1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H24IN3OS — CID 109417753

IUPAC1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C17H23N3OS.HI/c1-3-18-16(19-12-15-10-7-11-22-15)20-13-17(2,21)14-8-5-4-6-9-14;/h4-11,21H,3,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyUXPASJHXRPRZFP-UHFFFAOYSA-N
MW445.37 g/mol
LogP3.33
Rot. Bonds6

About 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 109417753) has the molecular formula C17H24IN3OS and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID109417753
Molecular FormulaC17H24IN3OS
Molecular Weight445.37 g/mol
Exact Mass445.07
IUPAC Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C17H23N3OS.HI/c1-3-18-16(19-12-15-10-7-11-22-15)20-13-17(2,21)14-8-5-4-6-9-14;/h4-11,21H,3,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyUXPASJHXRPRZFP-UHFFFAOYSA-N
XLogP3.33
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417148
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 109416855
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109417113
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417657
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 109418342
1-amino-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 116513135
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109417392

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 109417753) is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCC(C)(O)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is UXPASJHXRPRZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.HI/c1-3-18-16(19-12-15-10-7-11-22-15)20-13-17(2,21)14-8-5-4-6-9-14;/h4-11,21H,3,12-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 3.33, 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-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109417753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).