1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C20H36N4O2S — CID 111405557

IUPAC1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)NCCCOCCOC
InChIInChI=1S/C20H36N4O2S/c1-3-21-20(22-9-5-12-26-14-13-25-2)23-16-18-7-10-24(11-8-18)17-19-6-4-15-27-19/h4,6,15,18H,3,5,7-14,16-17H2,1-2H3,(H2,21,22,23)
InChIKeyABMYNEHIBLFHLO-UHFFFAOYSA-N
MW396.60 g/mol
LogP2.57
Rot. Bonds12

About 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111405557) has the molecular formula C20H36N4O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID111405557
Molecular FormulaC20H36N4O2S
Molecular Weight396.60 g/mol
Exact Mass396.26
IUPAC Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)NCCCOCCOC
InChIInChI=1S/C20H36N4O2S/c1-3-21-20(22-9-5-12-26-14-13-25-2)23-16-18-7-10-24(11-8-18)17-19-6-4-15-27-19/h4,6,15,18H,3,5,7-14,16-17H2,1-2H3,(H2,21,22,23)
InChIKeyABMYNEHIBLFHLO-UHFFFAOYSA-N
XLogP2.57
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111405556
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111223339
1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111149651
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111416137
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111000861
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111747494
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111279340
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529
1-(3-butoxypropyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111240706
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111548056
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111789725

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 111405557) is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC1CCN(Cc2cccs2)CC1)NCCCOCCOC.
What is the InChIKey of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is ABMYNEHIBLFHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S/c1-3-21-20(22-9-5-12-26-14-13-25-2)23-16-18-7-10-24(11-8-18)17-19-6-4-15-27-19/h4,6,15,18H,3,5,7-14,16-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 396.60 g/mol, XLogP of 2.57, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111405557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).