2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

C22H31N3O3S — CID 109461602

IUPAC2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H31N3O3S/c1-3-23-22(24-13-16-29(26)18-19-9-5-4-6-10-19)25-20-11-7-12-21(17-20)28-15-8-14-27-2/h4-7,9-12,17H,3,8,13-16,18H2,1-2H3,(H2,23,24,25)
InChIKeyWRQWXYYNCDYBKM-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.43
Rot. Bonds12

About 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109461602) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109461602
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H31N3O3S/c1-3-23-22(24-13-16-29(26)18-19-9-5-4-6-10-19)25-20-11-7-12-21(17-20)28-15-8-14-27-2/h4-7,9-12,17H,3,8,13-16,18H2,1-2H3,(H2,23,24,25)
InChIKeyWRQWXYYNCDYBKM-UHFFFAOYSA-N
XLogP3.43
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.43
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

1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 109461974
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461318
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461600
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460638
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460515
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460189

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109461602) is 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\CCS(=O)Cc1ccccc1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is WRQWXYYNCDYBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-3-23-22(24-13-16-29(26)18-19-9-5-4-6-10-19)25-20-11-7-12-21(17-20)28-15-8-14-27-2/h4-7,9-12,17H,3,8,13-16,18H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 417.58 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109461602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).