2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine

C20H31N5OS — CID 109456626

IUPAC2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\CCCNc1ccccc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H31N5OS/c1-5-21-20(23-13-9-12-22-17-10-7-6-8-11-17)25(3)14-18-15-27-19(24-18)16(2)26-4/h6-8,10-11,15-16,22H,5,9,12-14H2,1-4H3,(H,21,23)
InChIKeyZWHYZPUVQNJONR-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.75
Rot. Bonds10

About 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine

2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (PubChem CID 109456626) has the molecular formula C20H31N5OS and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
PubChem CID109456626
Molecular FormulaC20H31N5OS
Molecular Weight389.57 g/mol
Exact Mass389.22
IUPAC Name2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\CCCNc1ccccc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H31N5OS/c1-5-21-20(23-13-9-12-22-17-10-7-6-8-11-17)25(3)14-18-15-27-19(24-18)16(2)26-4/h6-8,10-11,15-16,22H,5,9,12-14H2,1-4H3,(H,21,23)
InChIKeyZWHYZPUVQNJONR-UHFFFAOYSA-N
XLogP3.75
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.75
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

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
2-(3-ethoxypropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456876
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 109455511
2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109455890
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109456562
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109454704
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109455555
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456196
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109455137
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109456881
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109455615
2-[2-[cyclopentyl(methyl)amino]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457083

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The IUPAC name of 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (CID 109456626) is 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The canonical SMILES for 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is CCN/C(=N\CCCNc1ccccc1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The InChIKey is ZWHYZPUVQNJONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS/c1-5-21-20(23-13-9-12-22-17-10-7-6-8-11-17)25(3)14-18-15-27-19(24-18)16(2)26-4/h6-8,10-11,15-16,22H,5,9,12-14H2,1-4H3,(H,21,23).
What are the key properties of 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine has a molecular weight of 389.57 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 109456626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).