1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

C21H30FIN4S — CID 111286026

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(Cc2cccs2)C1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H29FN4S.HI/c1-23-21(25(2)14-17-6-3-8-19(22)12-17)24-13-18-7-4-10-26(15-18)16-20-9-5-11-27-20;/h3,5-6,8-9,11-12,18H,4,7,10,13-16H2,1-2H3,(H,23,24);1H
InChIKeyWGUGIFBPHZWPFM-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.42
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111286026) has the molecular formula C21H30FIN4S and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111286026
Molecular FormulaC21H30FIN4S
Molecular Weight516.47 g/mol
Exact Mass516.12
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(Cc2cccs2)C1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H29FN4S.HI/c1-23-21(25(2)14-17-6-3-8-19(22)12-17)24-13-18-7-4-10-26(15-18)16-20-9-5-11-27-20;/h3,5-6,8-9,11-12,18H,4,7,10,13-16H2,1-2H3,(H,23,24);1H
InChIKeyWGUGIFBPHZWPFM-UHFFFAOYSA-N
XLogP4.42
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
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-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111286348
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111286363
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111285561
1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111274075
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286390
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111853938
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119157922
2-methyl-1-prop-2-ynyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119149145
1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
1-[(3-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 111285041

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 111286026) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(/NCC1CCCN(Cc2cccs2)C1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is WGUGIFBPHZWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4S.HI/c1-23-21(25(2)14-17-6-3-8-19(22)12-17)24-13-18-7-4-10-26(15-18)16-20-9-5-11-27-20;/h3,5-6,8-9,11-12,18H,4,7,10,13-16H2,1-2H3,(H,23,24);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111286026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).