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

C17H31N5OS — CID 109424696

IUPAC3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H31N5OS/c1-5-18-17(21(4)12-16-13-24-15(3)20-16)19-10-14(2)11-22-6-8-23-9-7-22/h13-14H,5-12H2,1-4H3,(H,18,19)
InChIKeyIYHOWBLRDQJBJX-UHFFFAOYSA-N
MW353.54 g/mol
LogP1.82
Rot. Bonds7

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

3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109424696) has the molecular formula C17H31N5OS and a molecular weight of 353.54 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109424696
Molecular FormulaC17H31N5OS
Molecular Weight353.54 g/mol
Exact Mass353.22
IUPAC Name3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H31N5OS/c1-5-18-17(21(4)12-16-13-24-15(3)20-16)19-10-14(2)11-22-6-8-23-9-7-22/h13-14H,5-12H2,1-4H3,(H,18,19)
InChIKeyIYHOWBLRDQJBJX-UHFFFAOYSA-N
XLogP1.82
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109424333
3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422508
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
CID 109425178
2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425361
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423164
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 109424380
3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425211
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-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 109425336
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 109421030

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109424696) is 3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\CC(C)CN1CCOCC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is IYHOWBLRDQJBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS/c1-5-18-17(21(4)12-16-13-24-15(3)20-16)19-10-14(2)11-22-6-8-23-9-7-22/h13-14H,5-12H2,1-4H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 353.54 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109424696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).