3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C20H36N4O2S — CID 109456320

IUPAC3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESCCOCCC1(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)CCCC1
InChIInChI=1S/C20H36N4O2S/c1-6-26-12-11-20(9-7-8-10-20)15-22-19(21-3)24(4)13-17-14-27-18(23-17)16(2)25-5/h14,16H,6-13,15H2,1-5H3,(H,21,22)
InChIKeyGEUQCOSZGWWLDU-UHFFFAOYSA-N
MW396.60 g/mol
LogP3.84
Rot. Bonds10

About 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109456320) has the molecular formula C20H36N4O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109456320
Molecular FormulaC20H36N4O2S
Molecular Weight396.60 g/mol
Exact Mass396.26
IUPAC Name3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESCCOCCC1(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)CCCC1
InChIInChI=1S/C20H36N4O2S/c1-6-26-12-11-20(9-7-8-10-20)15-22-19(21-3)24(4)13-17-14-27-18(23-17)16(2)25-5/h14,16H,6-13,15H2,1-5H3,(H,21,22)
InChIKeyGEUQCOSZGWWLDU-UHFFFAOYSA-N
XLogP3.84
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 109456429
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 109454977
3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456742
3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456149
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine
CID 109454618
2-(3-ethoxypropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456876
3-(2-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456938
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456891

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109456320) is 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is CCOCCC1(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)CCCC1.
What is the InChIKey of 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is GEUQCOSZGWWLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S/c1-6-26-12-11-20(9-7-8-10-20)15-22-19(21-3)24(4)13-17-14-27-18(23-17)16(2)25-5/h14,16H,6-13,15H2,1-5H3,(H,21,22).
What are the key properties of 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 396.60 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).