2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine

C18H32N4S — CID 111627948

IUPAC2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N(C)C)NCCCCSC
InChIInChI=1S/C18H32N4S/c1-5-19-18(20-13-9-10-14-23-4)21-15-17(22(2)3)16-11-7-6-8-12-16/h6-8,11-12,17H,5,9-10,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyCMHFXZIVALAOGE-UHFFFAOYSA-N
MW336.55 g/mol
LogP2.99
Rot. Bonds10

About 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine

2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627948) has the molecular formula C18H32N4S and a molecular weight of 336.55 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627948
Molecular FormulaC18H32N4S
Molecular Weight336.55 g/mol
Exact Mass336.23
IUPAC Name2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N(C)C)NCCCCSC
InChIInChI=1S/C18H32N4S/c1-5-19-18(20-13-9-10-14-23-4)21-15-17(22(2)3)16-11-7-6-8-12-16/h6-8,11-12,17H,5,9-10,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyCMHFXZIVALAOGE-UHFFFAOYSA-N
XLogP2.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345519
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472412
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627945
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111986197
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651103
1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987490
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410711
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111011066
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine (CID 111627948) is 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\CC(c1ccccc1)N(C)C)NCCCCSC.
What is the InChIKey of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is CMHFXZIVALAOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S/c1-5-19-18(20-13-9-10-14-23-4)21-15-17(22(2)3)16-11-7-6-8-12-16/h6-8,11-12,17H,5,9-10,13-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 336.55 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).