1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C23H28FIN4O — CID 111413345

IUPAC1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C23H27FN4O.HI/c1-2-25-23(27-21-14-19(21)18-6-3-4-7-20(18)24)26-15-16-9-11-17(12-10-16)28-13-5-8-22(28)29;/h3-4,6-7,9-12,19,21H,2,5,8,13-15H2,1H3,(H2,25,26,27);1H
InChIKeyINMHKEQPAUJNHG-UHFFFAOYSA-N
MW522.41 g/mol
LogP4.18
Rot. Bonds6

About 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413345) has the molecular formula C23H28FIN4O and a molecular weight of 522.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111413345
Molecular FormulaC23H28FIN4O
Molecular Weight522.41 g/mol
Exact Mass522.13
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C23H27FN4O.HI/c1-2-25-23(27-21-14-19(21)18-6-3-4-7-20(18)24)26-15-16-9-11-17(12-10-16)28-13-5-8-22(28)29;/h3-4,6-7,9-12,19,21H,2,5,8,13-15H2,1H3,(H2,25,26,27);1H
InChIKeyINMHKEQPAUJNHG-UHFFFAOYSA-N
XLogP4.18
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-phenylcyclopropyl)guanidine
CID 111413892
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111265222
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111578228
1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110987807
1-cyclopentyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110989816
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877779
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111189767
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111776887
2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111413129
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413345) is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC1CC1c1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is INMHKEQPAUJNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O.HI/c1-2-25-23(27-21-14-19(21)18-6-3-4-7-20(18)24)26-15-16-9-11-17(12-10-16)28-13-5-8-22(28)29;/h3-4,6-7,9-12,19,21H,2,5,8,13-15H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).