1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

C21H29FN4S — CID 111853938

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C21H29FN4S/c1-16-11-17(7-8-20(16)22)12-24-21(23-2)25-13-18-5-3-9-26(14-18)15-19-6-4-10-27-19/h4,6-8,10-11,18H,3,5,9,12-15H2,1-2H3,(H2,23,24,25)
InChIKeyCOKAFFCVJXDOJX-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.77
Rot. Bonds6

About 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (PubChem CID 111853938) has the molecular formula C21H29FN4S and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
PubChem CID111853938
Molecular FormulaC21H29FN4S
Molecular Weight388.56 g/mol
Exact Mass388.21
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C21H29FN4S/c1-16-11-17(7-8-20(16)22)12-24-21(23-2)25-13-18-5-3-9-26(14-18)15-19-6-4-10-27-19/h4,6-8,10-11,18H,3,5,9,12-15H2,1-2H3,(H2,23,24,25)
InChIKeyCOKAFFCVJXDOJX-UHFFFAOYSA-N
XLogP3.77
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111184079
N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874683
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111957331
2-methyl-1-prop-2-ynyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119149145
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258511
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854307
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111217396
2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616530
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111881567
1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111896323

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (CID 111853938) is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is C/N=C(/NCc1ccc(F)c(C)c1)NCC1CCCN(Cc2cccs2)C1.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The InChIKey is COKAFFCVJXDOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4S/c1-16-11-17(7-8-20(16)22)12-24-21(23-2)25-13-18-5-3-9-26(14-18)15-19-6-4-10-27-19/h4,6-8,10-11,18H,3,5,9,12-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine has a molecular weight of 388.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).