2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C22H35N5OS — CID 111933279

IUPAC2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(CC)CC)NCCc1csc(C)n1
InChIInChI=1S/C22H35N5OS/c1-6-23-22(24-13-12-19-16-29-17(4)26-19)25-15-21(27(7-2)8-3)18-10-9-11-20(14-18)28-5/h9-11,14,16,21H,6-8,12-13,15H2,1-5H3,(H2,23,24,25)
InChIKeyMCPWYFFTDHCGFA-UHFFFAOYSA-N
MW417.62 g/mol
LogP3.64
Rot. Bonds11

About 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111933279) has the molecular formula C22H35N5OS and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111933279
Molecular FormulaC22H35N5OS
Molecular Weight417.62 g/mol
Exact Mass417.26
IUPAC Name2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(CC)CC)NCCc1csc(C)n1
InChIInChI=1S/C22H35N5OS/c1-6-23-22(24-13-12-19-16-29-17(4)26-19)25-15-21(27(7-2)8-3)18-10-9-11-20(14-18)28-5/h9-11,14,16,21H,6-8,12-13,15H2,1-5H3,(H2,23,24,25)
InChIKeyMCPWYFFTDHCGFA-UHFFFAOYSA-N
XLogP3.64
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932669
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111875782
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111343229
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 134032752
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934280
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111681964
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193365
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350626
N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927620
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
CID 111367986
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698891

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111933279) is 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CC(c1cccc(OC)c1)N(CC)CC)NCCc1csc(C)n1.
What is the InChIKey of 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is MCPWYFFTDHCGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5OS/c1-6-23-22(24-13-12-19-16-29-17(4)26-19)25-15-21(27(7-2)8-3)18-10-9-11-20(14-18)28-5/h9-11,14,16,21H,6-8,12-13,15H2,1-5H3,(H2,23,24,25).
What are the key properties of 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 417.62 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111933279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).