1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C16H27N3O3S — CID 111794399

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NC(C)COC
InChIInChI=1S/C16H27N3O3S/c1-5-17-16(19-13(2)12-22-3)18-11-10-14-6-8-15(9-7-14)23(4,20)21/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyJAUBKHMWTCCOCC-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.22
Rot. Bonds8

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111794399) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111794399
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NC(C)COC
InChIInChI=1S/C16H27N3O3S/c1-5-17-16(19-13(2)12-22-3)18-11-10-14-6-8-15(9-7-14)23(4,20)21/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyJAUBKHMWTCCOCC-UHFFFAOYSA-N
XLogP1.22
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)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-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111235949
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235936
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236042
1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835884
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111794399) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NC(C)COC.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is JAUBKHMWTCCOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-5-17-16(19-13(2)12-22-3)18-11-10-14-6-8-15(9-7-14)23(4,20)21/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 341.48 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111794399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).