1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine

C22H33N5OS — CID 111021749

IUPAC1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C22H33N5OS/c1-4-23-22(25-15-18(3)27-11-13-28-14-12-27)24-10-9-20-16-29-21(26-20)19-7-5-17(2)6-8-19/h5-8,16,18H,4,9-15H2,1-3H3,(H2,23,24,25)
InChIKeyAIUUOXBJSMPLBI-UHFFFAOYSA-N
MW415.61 g/mol
LogP2.94
Rot. Bonds8

About 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine

1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111021749) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111021749
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C22H33N5OS/c1-4-23-22(25-15-18(3)27-11-13-28-14-12-27)24-10-9-20-16-29-21(26-20)19-7-5-17(2)6-8-19/h5-8,16,18H,4,9-15H2,1-3H3,(H2,23,24,25)
InChIKeyAIUUOXBJSMPLBI-UHFFFAOYSA-N
XLogP2.94
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 52.94
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

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022080
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933595
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111931841
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021774
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021468
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688873
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]morpholine-4-carboxamide
CID 110317363
1-ethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021877
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111022101
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932711
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022138

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine (CID 111021749) is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1)NCCc1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is AIUUOXBJSMPLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-4-23-22(25-15-18(3)27-11-13-28-14-12-27)24-10-9-20-16-29-21(26-20)19-7-5-17(2)6-8-19/h5-8,16,18H,4,9-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 415.61 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111021749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).