1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

C18H29N3O3S — CID 111136713

IUPAC1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H29N3O3S/c1-2-19-18(21-14-17-10-6-12-24-17)20-11-7-13-25(22,23)15-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H2,19,20,21)
InChIKeyOPEQTWXQPGGTSE-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.73
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111136713) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111136713
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H29N3O3S/c1-2-19-18(21-14-17-10-6-12-24-17)20-11-7-13-25(22,23)15-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H2,19,20,21)
InChIKeyOPEQTWXQPGGTSE-UHFFFAOYSA-N
XLogP1.73
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368488
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111136917
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111966887
1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111139941
1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137222
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111137437
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258790
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (CID 111136713) is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is OPEQTWXQPGGTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-2-19-18(21-14-17-10-6-12-24-17)20-11-7-13-25(22,23)15-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 367.52 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111136713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).