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

C22H28FIN4O — CID 111265222

IUPAC1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCc1ccccc1F.I
InChIInChI=1S/C22H27FN4O.HI/c1-2-24-22(26-16-18-7-3-4-8-20(18)23)25-15-17-10-12-19(13-11-17)27-14-6-5-9-21(27)28;/h3-4,7-8,10-13H,2,5-6,9,14-16H2,1H3,(H2,24,25,26);1H
InChIKeyVDOVZYOOUYYIFY-UHFFFAOYSA-N
MW510.40 g/mol
LogP4.22
Rot. Bonds6

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

1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111265222) has the molecular formula C22H28FIN4O and a molecular weight of 510.40 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111265222
Molecular FormulaC22H28FIN4O
Molecular Weight510.40 g/mol
Exact Mass510.13
IUPAC Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCc1ccccc1F.I
InChIInChI=1S/C22H27FN4O.HI/c1-2-24-22(26-16-18-7-3-4-8-20(18)23)25-15-17-10-12-19(13-11-17)27-14-6-5-9-21(27)28;/h3-4,7-8,10-13H,2,5-6,9,14-16H2,1H3,(H2,24,25,26);1H
InChIKeyVDOVZYOOUYYIFY-UHFFFAOYSA-N
XLogP4.22
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 54.22
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'}

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Related Compounds

1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111769159
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555603
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111578228
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180382
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413938
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368238
1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413523
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111413129

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111265222) is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VDOVZYOOUYYIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O.HI/c1-2-24-22(26-16-18-7-3-4-8-20(18)23)25-15-17-10-12-19(13-11-17)27-14-6-5-9-21(27)28;/h3-4,7-8,10-13H,2,5-6,9,14-16H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 510.40 g/mol, XLogP of 4.22, 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-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111265222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).