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

C20H36N4OS — CID 109421838

IUPAC2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCCCCOC1CCCCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C20H36N4OS/c1-4-21-20(24(3)15-18-16-26-17(2)23-18)22-13-9-6-10-14-25-19-11-7-5-8-12-19/h16,19H,4-15H2,1-3H3,(H,21,22)
InChIKeyBJQLWIOJYDIHLW-UHFFFAOYSA-N
MW380.60 g/mol
LogP4.37
Rot. Bonds10

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

2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421838) has the molecular formula C20H36N4OS and a molecular weight of 380.60 g/mol. Its IUPAC name is 2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421838
Molecular FormulaC20H36N4OS
Molecular Weight380.60 g/mol
Exact Mass380.26
IUPAC Name2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCCCCOC1CCCCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C20H36N4OS/c1-4-21-20(24(3)15-18-16-26-17(2)23-18)22-13-9-6-10-14-25-19-11-7-5-8-12-19/h16,19H,4-15H2,1-3H3,(H,21,22)
InChIKeyBJQLWIOJYDIHLW-UHFFFAOYSA-N
XLogP4.37
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421109
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
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932726
2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424800
2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421889
2-cyclopentyl-N-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 109421271
3-ethyl-1-methyl-2-[2-(3-methylbutoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424241
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-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenoxyethyl)guanidine;hydroiodide
CID 109423751
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 109424718
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylmethoxyethyl)guanidine
CID 109423636

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421838) is 2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\CCCCCOC1CCCCC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is BJQLWIOJYDIHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4OS/c1-4-21-20(24(3)15-18-16-26-17(2)23-18)22-13-9-6-10-14-25-19-11-7-5-8-12-19/h16,19H,4-15H2,1-3H3,(H,21,22).
What are the key properties of 2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 380.60 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).