1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H33IN4OS — CID 111012458

IUPAC1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(25-16-20(27)18-10-8-17(2)9-11-18)24-15-19(21-7-6-14-28-21)26-12-4-5-13-26;/h6-11,14,19-20,27H,3-5,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyHMCWEXNIMOHUEI-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.10
Rot. Bonds8

About 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111012458) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111012458
Molecular FormulaC22H33IN4OS
Molecular Weight528.50 g/mol
Exact Mass528.14
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(25-16-20(27)18-10-8-17(2)9-11-18)24-15-19(21-7-6-14-28-21)26-12-4-5-13-26;/h6-11,14,19-20,27H,3-5,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyHMCWEXNIMOHUEI-UHFFFAOYSA-N
XLogP4.10
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.10
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

1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-2-(2-methylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012141
1-cyclopropyl-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110988881
1-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778288
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111312585
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011706
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111312586
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011882
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111316497
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011881

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111012458) is 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCC(O)c1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is HMCWEXNIMOHUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-3-23-22(25-16-20(27)18-10-8-17(2)9-11-18)24-15-19(21-7-6-14-28-21)26-12-4-5-13-26;/h6-11,14,19-20,27H,3-5,12-13,15-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 4.10, 8 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-(4-methylphenyl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111012458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).