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

C22H33N5O2S — CID 109424380

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C22H33N5O2S/c1-4-23-22(26(3)16-20-17-30-18(2)25-20)24-15-19-6-5-7-21(14-19)29-13-10-27-8-11-28-12-9-27/h5-7,14,17H,4,8-13,15-16H2,1-3H3,(H,23,24)
InChIKeyXNQPEZUULGCXPT-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.76
Rot. Bonds9

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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (PubChem CID 109424380) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
PubChem CID109424380
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C22H33N5O2S/c1-4-23-22(26(3)16-20-17-30-18(2)25-20)24-15-19-6-5-7-21(14-19)29-13-10-27-8-11-28-12-9-27/h5-7,14,17H,4,8-13,15-16H2,1-3H3,(H,23,24)
InChIKeyXNQPEZUULGCXPT-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009462
3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421276
3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421275
1-ethyl-3-(2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111180353
3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424696
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422619
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423244
N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110955428
3-ethyl-1-methyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423241
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenoxyethyl)guanidine;hydroiodide
CID 109423751
1-cyclopropyl-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75535412

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (CID 109424380) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The InChIKey is XNQPEZUULGCXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-4-23-22(26(3)16-20-17-30-18(2)25-20)24-15-19-6-5-7-21(14-19)29-13-10-27-8-11-28-12-9-27/h5-7,14,17H,4,8-13,15-16H2,1-3H3,(H,23,24).
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine has a molecular weight of 431.61 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 109424380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).