1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

C21H31N5S — CID 111193236

IUPAC1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)NCCc1ccccn1
InChIInChI=1S/C21H31N5S/c1-2-22-21(24-12-10-19-8-3-4-11-23-19)25-15-18-7-5-13-26(16-18)17-20-9-6-14-27-20/h3-4,6,8-9,11,14,18H,2,5,7,10,12-13,15-17H2,1H3,(H2,22,24,25)
InChIKeyKHJHOTQHIZJVBX-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.15
Rot. Bonds8

About 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (PubChem CID 111193236) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
PubChem CID111193236
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)NCCc1ccccn1
InChIInChI=1S/C21H31N5S/c1-2-22-21(24-12-10-19-8-3-4-11-23-19)25-15-18-7-5-13-26(16-18)17-20-9-6-14-27-20/h3-4,6,8-9,11,14,18H,2,5,7,10,12-13,15-17H2,1H3,(H2,22,24,25)
InChIKeyKHJHOTQHIZJVBX-UHFFFAOYSA-N
XLogP3.15
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111000857
1-ethyl-3-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111124522
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111665852
N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955429
2-benzyl-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110952686
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111416137
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762423
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
1-ethyl-3-(2-thiophen-2-ylethyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111348990
1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111178615
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111368530
1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111149651

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (CID 111193236) is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCCN(Cc2cccs2)C1)NCCc1ccccn1.
What is the InChIKey of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The InChIKey is KHJHOTQHIZJVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-2-22-21(24-12-10-19-8-3-4-11-23-19)25-15-18-7-5-13-26(16-18)17-20-9-6-14-27-20/h3-4,6,8-9,11,14,18H,2,5,7,10,12-13,15-17H2,1H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine has a molecular weight of 385.58 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111193236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).