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

C21H37N5OS — CID 109425178

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CN2CCOCC2)CCCCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H37N5OS/c1-4-22-20(25(3)14-19-15-28-18(2)24-19)23-16-21(8-6-5-7-9-21)17-26-10-12-27-13-11-26/h15H,4-14,16-17H2,1-3H3,(H,22,23)
InChIKeyZJKSNPFCNSUXSC-UHFFFAOYSA-N
MW407.63 g/mol
LogP3.13
Rot. Bonds7

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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine (PubChem CID 109425178) has the molecular formula C21H37N5OS and a molecular weight of 407.63 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
PubChem CID109425178
Molecular FormulaC21H37N5OS
Molecular Weight407.63 g/mol
Exact Mass407.27
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CN2CCOCC2)CCCCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H37N5OS/c1-4-22-20(25(3)14-19-15-28-18(2)24-19)23-16-21(8-6-5-7-9-21)17-26-10-12-27-13-11-26/h15H,4-14,16-17H2,1-3H3,(H,22,23)
InChIKeyZJKSNPFCNSUXSC-UHFFFAOYSA-N
XLogP3.13
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 53.13
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-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424696
3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425211
1-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 109425226
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-propylguanidine
CID 109423768
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109424773
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-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424795
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 109421030
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 109423198
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine (CID 109425178) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine is CCN/C(=N\CC1(CN2CCOCC2)CCCCC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine?
The InChIKey is ZJKSNPFCNSUXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS/c1-4-22-20(25(3)14-19-15-28-18(2)24-19)23-16-21(8-6-5-7-9-21)17-26-10-12-27-13-11-26/h15H,4-14,16-17H2,1-3H3,(H,22,23).
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine has a molecular weight of 407.63 g/mol, XLogP of 3.13, 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-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 109425178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).