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

C22H31FN4OS — CID 111987185

IUPAC1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C22H31FN4OS/c1-3-24-22(26-15-19(28)17-9-4-5-10-18(17)23)25-14-16-8-6-12-27(2)21(16)20-11-7-13-29-20/h4-5,7,9-11,13,16,19,21,28H,3,6,8,12,14-15H2,1-2H3,(H2,24,25,26)
InChIKeyLSQFLOUWWPITKI-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.56
Rot. Bonds7

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

1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111987185) has the molecular formula C22H31FN4OS and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111987185
Molecular FormulaC22H31FN4OS
Molecular Weight418.58 g/mol
Exact Mass418.22
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C22H31FN4OS/c1-3-24-22(26-15-19(28)17-9-4-5-10-18(17)23)25-14-16-8-6-12-27(2)21(16)20-11-7-13-29-20/h4-5,7,9-11,13,16,19,21,28H,3,6,8,12,14-15H2,1-2H3,(H2,24,25,26)
InChIKeyLSQFLOUWWPITKI-UHFFFAOYSA-N
XLogP3.56
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.56
H-Bond Donors ≤ 53
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
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109419804
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-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666736
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111665895
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666705
1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111666141
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111665958
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-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111666639

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (CID 111987185) is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\CC(O)c1ccccc1F)NCC1CCCN(C)C1c1cccs1.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is LSQFLOUWWPITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4OS/c1-3-24-22(26-15-19(28)17-9-4-5-10-18(17)23)25-14-16-8-6-12-27(2)21(16)20-11-7-13-29-20/h4-5,7,9-11,13,16,19,21,28H,3,6,8,12,14-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 418.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111987185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).