1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C24H34FIN4O2 — CID 111346942

IUPAC1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCC(O)c1ccc(F)cc1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-3-26-24(28-17-23(30)18-9-11-20(25)12-10-18)27-16-22(29-13-4-5-14-29)19-7-6-8-21(15-19)31-2;/h6-12,15,22-23,30H,3-5,13-14,16-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyPBCABHXHKWHVIW-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.88
Rot. Bonds9

About 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111346942) has the molecular formula C24H34FIN4O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID111346942
Molecular FormulaC24H34FIN4O2
Molecular Weight556.46 g/mol
Exact Mass556.17
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCC(O)c1ccc(F)cc1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-3-26-24(28-17-23(30)18-9-11-20(25)12-10-18)27-16-22(29-13-4-5-14-29)19-7-6-8-21(15-19)31-2;/h6-12,15,22-23,30H,3-5,13-14,16-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyPBCABHXHKWHVIW-UHFFFAOYSA-N
XLogP3.88
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765803
1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346824
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785446
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111347021
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111008363
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187745
1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111789507
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111347041
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111312585

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111346942) is 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCC(O)c1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is PBCABHXHKWHVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.HI/c1-3-26-24(28-17-23(30)18-9-11-20(25)12-10-18)27-16-22(29-13-4-5-14-29)19-7-6-8-21(15-19)31-2;/h6-12,15,22-23,30H,3-5,13-14,16-17H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111346942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).