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

C18H30FIN4 — CID 111396124

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCCN1CCCCC1C.I
InChIInChI=1S/C18H29FN4.HI/c1-15-6-3-4-12-23(15)13-11-22-18(20-2)21-10-9-16-7-5-8-17(19)14-16;/h5,7-8,14-15H,3-4,6,9-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyMRKXVGRQXZIYBL-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.03
Rot. Bonds6

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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111396124) has the molecular formula C18H30FIN4 and a molecular weight of 448.37 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111396124
Molecular FormulaC18H30FIN4
Molecular Weight448.37 g/mol
Exact Mass448.15
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCCN1CCCCC1C.I
InChIInChI=1S/C18H29FN4.HI/c1-15-6-3-4-12-23(15)13-11-22-18(20-2)21-10-9-16-7-5-8-17(19)14-16;/h5,7-8,14-15H,3-4,6,9-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyMRKXVGRQXZIYBL-UHFFFAOYSA-N
XLogP3.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.03
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

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135998
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111232729
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371129
N-methyl-3-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632460
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111171361
1-cyclohexyl-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110958992
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111355769
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111396584
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111340304
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111395376
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213592

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111396124) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1)NCCN1CCCCC1C.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MRKXVGRQXZIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4.HI/c1-15-6-3-4-12-23(15)13-11-22-18(20-2)21-10-9-16-7-5-8-17(19)14-16;/h5,7-8,14-15H,3-4,6,9-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111396124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).