1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C20H37N5OS — CID 111369587

IUPAC1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCc1nc(CC)c(C)s1
InChIInChI=1S/C20H37N5OS/c1-6-18-16(5)27-19(24-18)8-9-22-20(21-7-2)23-12-17-14-25(10-11-26-17)13-15(3)4/h15,17H,6-14H2,1-5H3,(H2,21,22,23)
InChIKeyAVTGKRSGBZNMCN-UHFFFAOYSA-N
MW395.62 g/mol
LogP2.47
Rot. Bonds9

About 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111369587) has the molecular formula C20H37N5OS and a molecular weight of 395.62 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111369587
Molecular FormulaC20H37N5OS
Molecular Weight395.62 g/mol
Exact Mass395.27
IUPAC Name1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCc1nc(CC)c(C)s1
InChIInChI=1S/C20H37N5OS/c1-6-18-16(5)27-19(24-18)8-9-22-20(21-7-2)23-12-17-14-25(10-11-26-17)13-15(3)4/h15,17H,6-14H2,1-5H3,(H2,21,22,23)
InChIKeyAVTGKRSGBZNMCN-UHFFFAOYSA-N
XLogP2.47
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 52.47
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-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368990
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111138835
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine
CID 111227827
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111767145
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine;hydroiodide
CID 111227826
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111369209
1-(3-cyclopropylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111796988
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369038
1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111797012
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine
CID 110982307
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111562389
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402097

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111369587) is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCc1nc(CC)c(C)s1.
What is the InChIKey of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is AVTGKRSGBZNMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5OS/c1-6-18-16(5)27-19(24-18)8-9-22-20(21-7-2)23-12-17-14-25(10-11-26-17)13-15(3)4/h15,17H,6-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 395.62 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111369587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).