1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C19H32FIN4O — CID 111017376

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCOc2cccc(F)c2)NCC)CC1.I
InChIInChI=1S/C19H31FN4O.HI/c1-3-11-24-12-8-17(9-13-24)23-19(21-4-2)22-10-14-25-18-7-5-6-16(20)15-18;/h5-7,15,17H,3-4,8-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyJFCSHWCDSFDWLK-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.25
Rot. Bonds8

About 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017376) has the molecular formula C19H32FIN4O and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017376
Molecular FormulaC19H32FIN4O
Molecular Weight478.39 g/mol
Exact Mass478.16
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCOc2cccc(F)c2)NCC)CC1.I
InChIInChI=1S/C19H31FN4O.HI/c1-3-11-24-12-8-17(9-13-24)23-19(21-4-2)22-10-14-25-18-7-5-6-16(20)15-18;/h5-7,15,17H,3-4,8-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyJFCSHWCDSFDWLK-UHFFFAOYSA-N
XLogP3.25
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791654
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109387425
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018579
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019928
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480
1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide
CID 111548994
1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790858
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317520
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111190307

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017376) is 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CCOc2cccc(F)c2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is JFCSHWCDSFDWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O.HI/c1-3-11-24-12-8-17(9-13-24)23-19(21-4-2)22-10-14-25-18-7-5-6-16(20)15-18;/h5-7,15,17H,3-4,8-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 478.39 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).