1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

C20H21ClFN3O2S — CID 110052318

IUPAC1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESOC(CN/C(=N/Cc1cccs1)NCCc1ccco1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H21ClFN3O2S/c21-17-6-5-14(11-18(17)22)19(26)13-25-20(24-12-16-4-2-10-28-16)23-8-7-15-3-1-9-27-15/h1-6,9-11,19,26H,7-8,12-13H2,(H2,23,24,25)
InChIKeyDTZKLRYMUXUKIV-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.15
Rot. Bonds8

About 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 110052318) has the molecular formula C20H21ClFN3O2S and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID110052318
Molecular FormulaC20H21ClFN3O2S
Molecular Weight421.93 g/mol
Exact Mass421.10
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESOC(CN/C(=N/Cc1cccs1)NCCc1ccco1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H21ClFN3O2S/c21-17-6-5-14(11-18(17)22)19(26)13-25-20(24-12-16-4-2-10-28-16)23-8-7-15-3-1-9-27-15/h1-6,9-11,19,26H,7-8,12-13H2,(H2,23,24,25)
InChIKeyDTZKLRYMUXUKIV-UHFFFAOYSA-N
XLogP4.15
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.15
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-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110051567
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502428
2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine
CID 110051654
1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111354802
2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
CID 110051270
2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136701220
1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111304565
1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111002250
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258351
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine
CID 110050472
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111255389
1-(4-chloro-3-fluorophenyl)-3-thiophen-2-ylpropan-1-ol
CID 65149932

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 110052318) is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is OC(CN/C(=N/Cc1cccs1)NCCc1ccco1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is DTZKLRYMUXUKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2S/c21-17-6-5-14(11-18(17)22)19(26)13-25-20(24-12-16-4-2-10-28-16)23-8-7-15-3-1-9-27-15/h1-6,9-11,19,26H,7-8,12-13H2,(H2,23,24,25).
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 421.93 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 110052318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).