2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine

C18H23ClFN3O2 — CID 110051654

IUPAC2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine
SMILESCCCN/C(=N\CC(O)c1ccc(Cl)c(F)c1)NCCc1ccco1
InChIInChI=1S/C18H23ClFN3O2/c1-2-8-21-18(22-9-7-14-4-3-10-25-14)23-12-17(24)13-5-6-15(19)16(20)11-13/h3-6,10-11,17,24H,2,7-9,12H2,1H3,(H2,21,22,23)
InChIKeyKKYTXAJARSLQNA-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.29
Rot. Bonds8

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

2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine (PubChem CID 110051654) has the molecular formula C18H23ClFN3O2 and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine
PubChem CID110051654
Molecular FormulaC18H23ClFN3O2
Molecular Weight367.85 g/mol
Exact Mass367.15
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine
SMILESCCCN/C(=N\CC(O)c1ccc(Cl)c(F)c1)NCCc1ccco1
InChIInChI=1S/C18H23ClFN3O2/c1-2-8-21-18(22-9-7-14-4-3-10-25-14)23-12-17(24)13-5-6-15(19)16(20)11-13/h3-6,10-11,17,24H,2,7-9,12H2,1H3,(H2,21,22,23)
InChIKeyKKYTXAJARSLQNA-UHFFFAOYSA-N
XLogP3.29
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.29
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

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]-2-(2-hydroxy-2-phenylethyl)-3-propylguanidine
CID 111981601
1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110052318
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-(2-methoxyethyl)guanidine
CID 111981615
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110050833
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111777402
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 110057616
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 136727076
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine
CID 110057648
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111356299
1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 110057608

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine (CID 110051654) is 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine is CCCN/C(=N\CC(O)c1ccc(Cl)c(F)c1)NCCc1ccco1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine?
The InChIKey is KKYTXAJARSLQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O2/c1-2-8-21-18(22-9-7-14-4-3-10-25-14)23-12-17(24)13-5-6-15(19)16(20)11-13/h3-6,10-11,17,24H,2,7-9,12H2,1H3,(H2,21,22,23).
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine?
2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine has a molecular weight of 367.85 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine is sourced from PubChem (CID 110051654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).