1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C18H28IN5O2S — CID 111613915

IUPAC1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCc1cnn(C)c1.I
InChIInChI=1S/C18H27N5O2S.HI/c1-4-19-18(21-12-10-16-13-22-23(2)14-16)20-11-9-15-5-7-17(8-6-15)26(3,24)25;/h5-8,13-14H,4,9-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyDBFBHQKILAJZMF-UHFFFAOYSA-N
MW505.43 g/mol
LogP1.78
Rot. Bonds8

About 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613915) has the molecular formula C18H28IN5O2S and a molecular weight of 505.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111613915
Molecular FormulaC18H28IN5O2S
Molecular Weight505.43 g/mol
Exact Mass505.10
IUPAC Name1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCc1cnn(C)c1.I
InChIInChI=1S/C18H27N5O2S.HI/c1-4-19-18(21-12-10-16-13-22-23(2)14-16)20-11-9-15-5-7-17(8-6-15)26(3,24)25;/h5-8,13-14H,4,9-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyDBFBHQKILAJZMF-UHFFFAOYSA-N
XLogP1.78
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349001
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613206
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627689
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188724
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 75423791
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125439

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613915) is 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCc1cnn(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DBFBHQKILAJZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S.HI/c1-4-19-18(21-12-10-16-13-22-23(2)14-16)20-11-9-15-5-7-17(8-6-15)26(3,24)25;/h5-8,13-14H,4,9-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 505.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).