1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

C22H29FN4O — CID 111995303

IUPAC1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H29FN4O/c1-3-24-22(25-14-21(28)19-6-4-5-7-20(19)23)26-17-12-13-27(15-17)18-10-8-16(2)9-11-18/h4-11,17,21,28H,3,12-15H2,1-2H3,(H2,24,25,26)
InChIKeyUOWJKVOTMOSUNZ-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.00
Rot. Bonds6

About 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (PubChem CID 111995303) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
PubChem CID111995303
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H29FN4O/c1-3-24-22(25-14-21(28)19-6-4-5-7-20(19)23)26-17-12-13-27(15-17)18-10-8-16(2)9-11-18/h4-11,17,21,28H,3,12-15H2,1-2H3,(H2,24,25,26)
InChIKeyUOWJKVOTMOSUNZ-UHFFFAOYSA-N
XLogP3.00
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 111995140
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111995426
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111993818
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990604
1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990028
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine
CID 111990315
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111992190
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111924063
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111992195
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (CID 111995303) is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC(O)c1ccccc1F)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The InChIKey is UOWJKVOTMOSUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-3-24-22(25-14-21(28)19-6-4-5-7-20(19)23)26-17-12-13-27(15-17)18-10-8-16(2)9-11-18/h4-11,17,21,28H,3,12-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine has a molecular weight of 384.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111995303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).