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

C23H37IN6S — CID 111933328

IUPAC1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCc1csc(C)n1.I
InChIInChI=1S/C23H36N6S.HI/c1-3-24-23(26-13-11-21-19-30-20(2)27-21)25-12-7-8-14-28-15-17-29(18-16-28)22-9-5-4-6-10-22;/h4-6,9-10,19H,3,7-8,11-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyRQXCMNPCXIIPEO-UHFFFAOYSA-N
MW556.56 g/mol
LogP3.77
Rot. Bonds10

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

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111933328) has the molecular formula C23H37IN6S and a molecular weight of 556.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111933328
Molecular FormulaC23H37IN6S
Molecular Weight556.56 g/mol
Exact Mass556.18
IUPAC Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCc1csc(C)n1.I
InChIInChI=1S/C23H36N6S.HI/c1-3-24-23(26-13-11-21-19-30-20(2)27-21)25-12-7-8-14-28-15-17-29(18-16-28)22-9-5-4-6-10-22;/h4-6,9-10,19H,3,7-8,11-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyRQXCMNPCXIIPEO-UHFFFAOYSA-N
XLogP3.77
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.56
LogP ≤ 53.77
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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Related Compounds

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111933694
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111933247
1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111344175
1-ethyl-3-(2-methoxyethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111532987
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932243
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933760
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111280460
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932932
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111932347
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111280090
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111933328) is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is RQXCMNPCXIIPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6S.HI/c1-3-24-23(26-13-11-21-19-30-20(2)27-21)25-12-7-8-14-28-15-17-29(18-16-28)22-9-5-4-6-10-22;/h4-6,9-10,19H,3,7-8,11-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 556.56 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111933328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).