1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C18H23ClFN3OS — CID 109418642

IUPAC1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCc1c(F)cccc1Cl
InChIInChI=1S/C18H23ClFN3OS/c1-3-21-17(23-12-18(2,24)16-8-5-11-25-16)22-10-9-13-14(19)6-4-7-15(13)20/h4-8,11,24H,3,9-10,12H2,1-2H3,(H2,21,22,23)
InChIKeyAKQZIPNMSSZVIN-UHFFFAOYSA-N
MW383.92 g/mol
LogP3.55
Rot. Bonds7

About 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109418642) has the molecular formula C18H23ClFN3OS and a molecular weight of 383.92 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109418642
Molecular FormulaC18H23ClFN3OS
Molecular Weight383.92 g/mol
Exact Mass383.12
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCc1c(F)cccc1Cl
InChIInChI=1S/C18H23ClFN3OS/c1-3-21-17(23-12-18(2,24)16-8-5-11-25-16)22-10-9-13-14(19)6-4-7-15(13)20/h4-8,11,24H,3,9-10,12H2,1-2H3,(H2,21,22,23)
InChIKeyAKQZIPNMSSZVIN-UHFFFAOYSA-N
XLogP3.55
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420051
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109418917
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109419288
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418959
1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419270
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109418642) is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCc1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is AKQZIPNMSSZVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3OS/c1-3-21-17(23-12-18(2,24)16-8-5-11-25-16)22-10-9-13-14(19)6-4-7-15(13)20/h4-8,11,24H,3,9-10,12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 383.92 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109418642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).