1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide

C18H30FIN4 — CID 111789289

IUPAC1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC1CCN(Cc2ccccc2F)CC1.I
InChIInChI=1S/C18H29FN4.HI/c1-3-10-21-18(20-2)22-13-15-8-11-23(12-9-15)14-16-6-4-5-7-17(16)19;/h4-7,15H,3,8-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyVEKAFTDNOQBEHL-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.23
Rot. Bonds6

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

1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111789289) has the molecular formula C18H30FIN4 and a molecular weight of 448.37 g/mol. Its IUPAC name is 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111789289
Molecular FormulaC18H30FIN4
Molecular Weight448.37 g/mol
Exact Mass448.15
IUPAC Name1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC1CCN(Cc2ccccc2F)CC1.I
InChIInChI=1S/C18H29FN4.HI/c1-3-10-21-18(20-2)22-13-15-8-11-23(12-9-15)14-16-6-4-5-7-17(16)19;/h4-7,15H,3,8-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyVEKAFTDNOQBEHL-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111789027
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111789171
1-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111789293
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766952
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111766947
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111789495
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111785961
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111789134
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111265638
N-[[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62592212
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427353

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111789289) is 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCC1CCN(Cc2ccccc2F)CC1.I.
What is the InChIKey of 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is VEKAFTDNOQBEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4.HI/c1-3-10-21-18(20-2)22-13-15-8-11-23(12-9-15)14-16-6-4-5-7-17(16)19;/h4-7,15H,3,8-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111789289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).