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

C21H34FIN4O — CID 111995442

IUPAC1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC1CCN(CC2CCCC2)C1.I
InChIInChI=1S/C21H33FN4O.HI/c1-2-23-21(24-13-20(27)17-7-9-18(22)10-8-17)25-19-11-12-26(15-19)14-16-5-3-4-6-16;/h7-10,16,19-20,27H,2-6,11-15H2,1H3,(H2,23,24,25);1H
InChIKeyCAYGAIGARKXNFJ-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.30
Rot. Bonds7

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

1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111995442) has the molecular formula C21H34FIN4O and a molecular weight of 504.43 g/mol. Its IUPAC name is 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111995442
Molecular FormulaC21H34FIN4O
Molecular Weight504.43 g/mol
Exact Mass504.18
IUPAC Name1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC1CCN(CC2CCCC2)C1.I
InChIInChI=1S/C21H33FN4O.HI/c1-2-23-21(24-13-20(27)17-7-9-18(22)10-8-17)25-19-11-12-26(15-19)14-16-5-3-4-6-16;/h7-10,16,19-20,27H,2-6,11-15H2,1H3,(H2,23,24,25);1H
InChIKeyCAYGAIGARKXNFJ-UHFFFAOYSA-N
XLogP3.30
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111995443
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111995453
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 111995419
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993920
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915618
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111990974
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111997672
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111990566
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111993968
N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111995744
1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111997383

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111995442) is 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(F)cc1)NC1CCN(CC2CCCC2)C1.I.
What is the InChIKey of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is CAYGAIGARKXNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O.HI/c1-2-23-21(24-13-20(27)17-7-9-18(22)10-8-17)25-19-11-12-26(15-19)14-16-5-3-4-6-16;/h7-10,16,19-20,27H,2-6,11-15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 504.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111995442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).