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

C19H27ClN4O2S — CID 109456196

IUPAC2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H27ClN4O2S/c1-5-21-19(22-10-17(25)15-8-6-7-9-16(15)20)24(3)11-14-12-27-18(23-14)13(2)26-4/h6-9,12-13,17,25H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyUBWAZXMJJSCPEB-UHFFFAOYSA-N
MW410.97 g/mol
LogP3.63
Rot. Bonds8

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

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (PubChem CID 109456196) has the molecular formula C19H27ClN4O2S and a molecular weight of 410.97 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
PubChem CID109456196
Molecular FormulaC19H27ClN4O2S
Molecular Weight410.97 g/mol
Exact Mass410.15
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H27ClN4O2S/c1-5-21-19(22-10-17(25)15-8-6-7-9-16(15)20)24(3)11-14-12-27-18(23-14)13(2)26-4/h6-9,12-13,17,25H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyUBWAZXMJJSCPEB-UHFFFAOYSA-N
XLogP3.63
TPSA69.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.63
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-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109454700
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
2-[2-(diethylamino)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457195
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109455497
2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456626
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-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]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109455555
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]-1-methyl-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109455137
2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109455890

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (CID 109456196) is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is CCN/C(=N\CC(O)c1ccccc1Cl)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The InChIKey is UBWAZXMJJSCPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O2S/c1-5-21-19(22-10-17(25)15-8-6-7-9-16(15)20)24(3)11-14-12-27-18(23-14)13(2)26-4/h6-9,12-13,17,25H,5,10-11H2,1-4H3,(H,21,22).
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine has a molecular weight of 410.97 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 109456196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).