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

C21H30FIN4S — CID 111666091

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C21H29FN4S.HI/c1-23-21(24-11-10-16-6-3-8-18(22)14-16)25-15-17-7-4-12-26(2)20(17)19-9-5-13-27-19;/h3,5-6,8-9,13-14,17,20H,4,7,10-12,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyGWVOFXKMGIPXKC-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.30
Rot. Bonds6

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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111666091) has the molecular formula C21H30FIN4S and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111666091
Molecular FormulaC21H30FIN4S
Molecular Weight516.47 g/mol
Exact Mass516.12
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C21H29FN4S.HI/c1-23-21(24-11-10-16-6-3-8-18(22)14-16)25-15-17-7-4-12-26(2)20(17)19-9-5-13-27-19;/h3,5-6,8-9,13-14,17,20H,4,7,10-12,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyGWVOFXKMGIPXKC-UHFFFAOYSA-N
XLogP4.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111666365
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111666930
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666933
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666493
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666111
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111667011
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111666167
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111667009
2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111666751
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666837
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666934
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111667022

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111666091) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1)NCC1CCCN(C)C1c1cccs1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GWVOFXKMGIPXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4S.HI/c1-23-21(24-11-10-16-6-3-8-18(22)14-16)25-15-17-7-4-12-26(2)20(17)19-9-5-13-27-19;/h3,5-6,8-9,13-14,17,20H,4,7,10-12,15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).