1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine

C18H31N3O3S — CID 111641824

IUPAC1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NCCS(=O)(=O)CC
InChIInChI=1S/C18H31N3O3S/c1-5-19-18(21-13-14-25(22,23)6-2)20-12-11-15(3)16-7-9-17(24-4)10-8-16/h7-10,15H,5-6,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyNUNFYEDYYKQYSH-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.18
Rot. Bonds10

About 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine

1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine (PubChem CID 111641824) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
PubChem CID111641824
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NCCS(=O)(=O)CC
InChIInChI=1S/C18H31N3O3S/c1-5-19-18(21-13-14-25(22,23)6-2)20-12-11-15(3)16-7-9-17(24-4)10-8-16/h7-10,15H,5-6,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyNUNFYEDYYKQYSH-UHFFFAOYSA-N
XLogP2.18
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.18
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'}

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Related Compounds

1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111641700
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641813
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111773924
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641841
2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111641538
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549598
N-cyclopropyl-2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]acetamide
CID 111641542

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine (CID 111641824) is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine is CCN/C(=N\CCC(C)c1ccc(OC)cc1)NCCS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine?
The InChIKey is NUNFYEDYYKQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-5-19-18(21-13-14-25(22,23)6-2)20-12-11-15(3)16-7-9-17(24-4)10-8-16/h7-10,15H,5-6,11-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine?
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine has a molecular weight of 369.53 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine is sourced from PubChem (CID 111641824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).