2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C21H33N5OS — CID 111933552

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCCc1csc(C)n1
InChIInChI=1S/C21H33N5OS/c1-5-22-21(23-12-11-19-16-28-17(2)25-19)24-15-18-7-9-20(10-8-18)27-14-6-13-26(3)4/h7-10,16H,5-6,11-15H2,1-4H3,(H2,22,23,24)
InChIKeyFLMYTWGOIXWMOD-UHFFFAOYSA-N
MW403.60 g/mol
LogP3.08
Rot. Bonds11

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111933552) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111933552
Molecular FormulaC21H33N5OS
Molecular Weight403.60 g/mol
Exact Mass403.24
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCCc1csc(C)n1
InChIInChI=1S/C21H33N5OS/c1-5-22-21(23-12-11-19-16-28-17(2)25-19)24-15-18-7-9-20(10-8-18)27-14-6-13-26(3)4/h7-10,16H,5-6,11-15H2,1-4H3,(H2,22,23,24)
InChIKeyFLMYTWGOIXWMOD-UHFFFAOYSA-N
XLogP3.08
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 53.08
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-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934666
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871607
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932599
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932363
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976212
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111201053
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934356
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933729
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970690

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111933552) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCCc1csc(C)n1.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is FLMYTWGOIXWMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-5-22-21(23-12-11-19-16-28-17(2)25-19)24-15-18-7-9-20(10-8-18)27-14-6-13-26(3)4/h7-10,16H,5-6,11-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 403.60 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111933552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).