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

C20H34FIN4 — CID 111229708

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C20H33FN4.HI/c1-17-6-5-15-25(16-17)14-4-3-12-23-20(22-2)24-13-11-18-7-9-19(21)10-8-18;/h7-10,17H,3-6,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySZEXOKHOESIESH-UHFFFAOYSA-N
MW476.42 g/mol
LogP3.66
Rot. Bonds8

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

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111229708) has the molecular formula C20H34FIN4 and a molecular weight of 476.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111229708
Molecular FormulaC20H34FIN4
Molecular Weight476.42 g/mol
Exact Mass476.18
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C20H33FN4.HI/c1-17-6-5-15-25(16-17)14-4-3-12-23-20(22-2)24-13-11-18-7-9-19(21)10-8-18;/h7-10,17H,3-6,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySZEXOKHOESIESH-UHFFFAOYSA-N
XLogP3.66
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111396584
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111229102
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111229104
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111169228
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111901846
1-[3-(azepan-1-yl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111228860
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111380544
N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632940
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192768
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233327
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111173967

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111229708) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCCC(C)C1)NCCc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is SZEXOKHOESIESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4.HI/c1-17-6-5-15-25(16-17)14-4-3-12-23-20(22-2)24-13-11-18-7-9-19(21)10-8-18;/h7-10,17H,3-6,11-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 476.42 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111229708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).