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

C18H26IN3O2S — CID 109419113

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C18H25N3O2S.HI/c1-4-19-17(20-12-14-7-9-15(23-3)10-8-14)21-13-18(2,22)16-6-5-11-24-16;/h5-11,22H,4,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyGWZRYXXKHUKEEV-UHFFFAOYSA-N
MW475.40 g/mol
LogP3.34
Rot. Bonds7

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

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 109419113) has the molecular formula C18H26IN3O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID109419113
Molecular FormulaC18H26IN3O2S
Molecular Weight475.40 g/mol
Exact Mass475.08
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C18H25N3O2S.HI/c1-4-19-17(20-12-14-7-9-15(23-3)10-8-14)21-13-18(2,22)16-6-5-11-24-16;/h5-11,22H,4,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyGWZRYXXKHUKEEV-UHFFFAOYSA-N
XLogP3.34
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880
2-[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 109419731
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419375
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 109420161
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419607
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 109420340
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419293
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511753
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109419439

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 109419113) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)c1cccs1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GWZRYXXKHUKEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.HI/c1-4-19-17(20-12-14-7-9-15(23-3)10-8-14)21-13-18(2,22)16-6-5-11-24-16;/h5-11,22H,4,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 475.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109419113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).