1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine

C22H39N5S — CID 111666736

IUPAC1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(CC)C1)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C22H39N5S/c1-4-23-22(24-15-18-9-6-13-27(5-2)17-18)25-16-19-10-7-12-26(3)21(19)20-11-8-14-28-20/h8,11,14,18-19,21H,4-7,9-10,12-13,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyJJFMNFXEPSTHEV-UHFFFAOYSA-N
MW405.66 g/mol
LogP3.42
Rot. Bonds7

About 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine

1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111666736) has the molecular formula C22H39N5S and a molecular weight of 405.66 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111666736
Molecular FormulaC22H39N5S
Molecular Weight405.66 g/mol
Exact Mass405.29
IUPAC Name1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(CC)C1)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C22H39N5S/c1-4-23-22(24-15-18-9-6-13-27(5-2)17-18)25-16-19-10-7-12-26(3)21(19)20-11-8-14-28-20/h8,11,14,18-19,21H,4-7,9-10,12-13,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyJJFMNFXEPSTHEV-UHFFFAOYSA-N
XLogP3.42
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.66
LogP ≤ 53.42
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

1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666705
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109419804
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111665895
1-ethyl-2-(furan-2-ylmethyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111665918
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666269
1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666645
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 111666042
1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111666141
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111987185
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111666639
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111667023

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (CID 111666736) is 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\CC1CCCN(CC)C1)NCC1CCCN(C)C1c1cccs1.
What is the InChIKey of 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is JJFMNFXEPSTHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5S/c1-4-23-22(24-15-18-9-6-13-27(5-2)17-18)25-16-19-10-7-12-26(3)21(19)20-11-8-14-28-20/h8,11,14,18-19,21H,4-7,9-10,12-13,15-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 405.66 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111666736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).