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

C19H33N3O4S — CID 109461600

IUPAC2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)C(C)(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C19H33N3O4S/c1-6-20-18(21-11-14-27(23,24)19(2,3)4)22-16-9-7-10-17(15-16)26-13-8-12-25-5/h7,9-10,15H,6,8,11-14H2,1-5H3,(H2,20,21,22)
InChIKeyXECHHPOSRVHGQB-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.69
Rot. Bonds10

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

2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109461600) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109461600
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Name2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)C(C)(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C19H33N3O4S/c1-6-20-18(21-11-14-27(23,24)19(2,3)4)22-16-9-7-10-17(15-16)26-13-8-12-25-5/h7,9-10,15H,6,8,11-14H2,1-5H3,(H2,20,21,22)
InChIKeyXECHHPOSRVHGQB-UHFFFAOYSA-N
XLogP2.69
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
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'}

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Related Compounds

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
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462186
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109461267
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460189
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109461600) is 2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\CCS(=O)(=O)C(C)(C)C)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is XECHHPOSRVHGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-6-20-18(21-11-14-27(23,24)19(2,3)4)22-16-9-7-10-17(15-16)26-13-8-12-25-5/h7,9-10,15H,6,8,11-14H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 399.56 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109461600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).