1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

C17H30N4OS — CID 111896323

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCOCCN/C(=N\C)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C17H30N4OS/c1-3-22-10-8-19-17(18-2)20-12-15-6-4-9-21(13-15)14-16-7-5-11-23-16/h5,7,11,15H,3-4,6,8-10,12-14H2,1-2H3,(H2,18,19,20)
InChIKeyKQCYXNWNKAGGDO-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.16
Rot. Bonds8

About 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (PubChem CID 111896323) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
PubChem CID111896323
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCOCCN/C(=N\C)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C17H30N4OS/c1-3-22-10-8-19-17(18-2)20-12-15-6-4-9-21(13-15)14-16-7-5-11-23-16/h5,7,11,15H,3-4,6,8-10,12-14H2,1-2H3,(H2,18,19,20)
InChIKeyKQCYXNWNKAGGDO-UHFFFAOYSA-N
XLogP2.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
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

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111718091
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111643319
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111881567
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111248277
2-methyl-1-prop-2-ynyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119149145
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111957331
1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111184079
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111577209
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111217396

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (CID 111896323) is 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is CCOCCN/C(=N\C)NCC1CCCN(Cc2cccs2)C1.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The InChIKey is KQCYXNWNKAGGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-3-22-10-8-19-17(18-2)20-12-15-6-4-9-21(13-15)14-16-7-5-11-23-16/h5,7,11,15H,3-4,6,8-10,12-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine has a molecular weight of 338.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111896323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).