1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine

C23H31N5OS — CID 111656096

IUPAC1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCSCc1cccc2ccccc12
InChIInChI=1S/C23H31N5OS/c1-4-24-22(26-17-23(2,29)20-14-27-28(3)15-20)25-12-13-30-16-19-10-7-9-18-8-5-6-11-21(18)19/h5-11,14-15,29H,4,12-13,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyWWETXLKBRNGERB-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.27
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 111656096) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine
PubChem CID111656096
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCSCc1cccc2ccccc12
InChIInChI=1S/C23H31N5OS/c1-4-24-22(26-17-23(2,29)20-14-27-28(3)15-20)25-12-13-30-16-19-10-7-9-18-8-5-6-11-21(18)19/h5-11,14-15,29H,4,12-13,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyWWETXLKBRNGERB-UHFFFAOYSA-N
XLogP3.27
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.27
H-Bond Donors ≤ 53
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'}

Analyze 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine 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

1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide
CID 111706330
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657045
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine
CID 111655438
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657097
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656533
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655615
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656308
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111655993
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111656448
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656054
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111655959

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine (CID 111656096) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCSCc1cccc2ccccc12.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is WWETXLKBRNGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-4-24-22(26-17-23(2,29)20-14-27-28(3)15-20)25-12-13-30-16-19-10-7-9-18-8-5-6-11-21(18)19/h5-11,14-15,29H,4,12-13,16-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 425.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 111656096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).