1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine

C21H36N4OS — CID 111529267

IUPAC1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN(CC)CCOc1ccccc1CN/C(=N\C)NC1CCC(SC)C1
InChIInChI=1S/C21H36N4OS/c1-5-25(6-2)13-14-26-20-10-8-7-9-17(20)16-23-21(22-3)24-18-11-12-19(15-18)27-4/h7-10,18-19H,5-6,11-16H2,1-4H3,(H2,22,23,24)
InChIKeyDVDXPHLBDKVROH-UHFFFAOYSA-N
MW392.61 g/mol
LogP3.36
Rot. Bonds10

About 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine

1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529267) has the molecular formula C21H36N4OS and a molecular weight of 392.61 g/mol. Its IUPAC name is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529267
Molecular FormulaC21H36N4OS
Molecular Weight392.61 g/mol
Exact Mass392.26
IUPAC Name1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN(CC)CCOc1ccccc1CN/C(=N\C)NC1CCC(SC)C1
InChIInChI=1S/C21H36N4OS/c1-5-25(6-2)13-14-26-20-10-8-7-9-17(20)16-23-21(22-3)24-18-11-12-19(15-18)27-4/h7-10,18-19H,5-6,11-16H2,1-4H3,(H2,22,23,24)
InChIKeyDVDXPHLBDKVROH-UHFFFAOYSA-N
XLogP3.36
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 53.36
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-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111527920
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111529292
1-cyclohexyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110957364
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529645
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000561
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]cyclopropanamine
CID 43277400
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528002
2-[2-(2-ethoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530869
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961245
tert-butyl 3-[[N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466134
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255952
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111530626

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529267) is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine is CCN(CC)CCOc1ccccc1CN/C(=N\C)NC1CCC(SC)C1.
What is the InChIKey of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is DVDXPHLBDKVROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4OS/c1-5-25(6-2)13-14-26-20-10-8-7-9-17(20)16-23-21(22-3)24-18-11-12-19(15-18)27-4/h7-10,18-19H,5-6,11-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 392.61 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).