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

C19H36IN5OS — CID 111368990

IUPAC1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCc1csc(CC)n1.I
InChIInChI=1S/C19H35N5OS.HI/c1-5-18-23-16(14-26-18)7-8-21-19(20-6-2)22-11-17-13-24(9-10-25-17)12-15(3)4;/h14-15,17H,5-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyPZSDVIFEQGCYFQ-UHFFFAOYSA-N
MW509.50 g/mol
LogP2.78
Rot. Bonds9

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

1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111368990) has the molecular formula C19H36IN5OS and a molecular weight of 509.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID111368990
Molecular FormulaC19H36IN5OS
Molecular Weight509.50 g/mol
Exact Mass509.17
IUPAC Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCc1csc(CC)n1.I
InChIInChI=1S/C19H35N5OS.HI/c1-5-18-23-16(14-26-18)7-8-21-19(20-6-2)22-11-17-13-24(9-10-25-17)12-15(3)4;/h14-15,17H,5-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyPZSDVIFEQGCYFQ-UHFFFAOYSA-N
XLogP2.78
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 52.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
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-propylguanidine
CID 111227827
1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934549
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187932
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-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368725
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-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111767156
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111369061
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111562389

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111368990) is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCc1csc(CC)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is PZSDVIFEQGCYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5OS.HI/c1-5-18-23-16(14-26-18)7-8-21-19(20-6-2)22-11-17-13-24(9-10-25-17)12-15(3)4;/h14-15,17H,5-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 509.50 g/mol, XLogP of 2.78, 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-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).