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

C22H37FIN5 — CID 111497552

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C22H36FN5.HI/c1-3-24-21(25-17-19-9-5-6-10-20(19)23)26-18-22(11-15-27(2)16-12-22)28-13-7-4-8-14-28;/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyXIROFTPMNDDIFP-UHFFFAOYSA-N
MW517.48 g/mol
LogP3.45
Rot. Bonds6

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

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111497552) has the molecular formula C22H37FIN5 and a molecular weight of 517.48 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111497552
Molecular FormulaC22H37FIN5
Molecular Weight517.48 g/mol
Exact Mass517.21
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C22H36FN5.HI/c1-3-24-21(25-17-19-9-5-6-10-20(19)23)26-18-22(11-15-27(2)16-12-22)28-13-7-4-8-14-28;/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyXIROFTPMNDDIFP-UHFFFAOYSA-N
XLogP3.45
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999726
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111990509
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111497245
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111989554
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111998035
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497423
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109468810
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111497660
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111829826
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 109468811
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111497552) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC1(N2CCCCC2)CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is XIROFTPMNDDIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5.HI/c1-3-24-21(25-17-19-9-5-6-10-20(19)23)26-18-22(11-15-27(2)16-12-22)28-13-7-4-8-14-28;/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 517.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111497552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).