1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C18H30FIN4O — CID 111415712

IUPAC1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCCN1CCCCC1.I
InChIInChI=1S/C18H29FN4O.HI/c1-2-20-18(21-10-13-23-11-6-3-7-12-23)22-14-17(24)15-8-4-5-9-16(15)19;/h4-5,8-9,17,24H,2-3,6-7,10-14H2,1H3,(H2,20,21,22);1H
InChIKeyPMTLXSZLDHKTLJ-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.52
Rot. Bonds7

About 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415712) has the molecular formula C18H30FIN4O and a molecular weight of 464.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415712
Molecular FormulaC18H30FIN4O
Molecular Weight464.37 g/mol
Exact Mass464.14
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCCN1CCCCC1.I
InChIInChI=1S/C18H29FN4O.HI/c1-2-20-18(21-10-13-23-11-6-3-7-12-23)22-14-17(24)15-8-4-5-9-16(15)19;/h4-5,8-9,17,24H,2-3,6-7,10-14H2,1H3,(H2,20,21,22);1H
InChIKeyPMTLXSZLDHKTLJ-UHFFFAOYSA-N
XLogP2.52
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.52
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-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416067
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111986197
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111988492
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109493467
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990604
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111999099
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415199
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109491160
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111531568
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111996315
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111993818
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415712) is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1F)NCCN1CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is PMTLXSZLDHKTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O.HI/c1-2-20-18(21-10-13-23-11-6-3-7-12-23)22-14-17(24)15-8-4-5-9-16(15)19;/h4-5,8-9,17,24H,2-3,6-7,10-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 464.37 g/mol, XLogP of 2.52, 7 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-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).