1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

C22H30FN5 — CID 109405851

IUPAC1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccncc1C)NC1CCCN(c2cc(C)ccc2F)C1
InChIInChI=1S/C22H30FN5/c1-16-6-7-20(23)21(13-16)28-12-4-5-19(15-28)27-22(24-3)26-11-9-18-8-10-25-14-17(18)2/h6-8,10,13-14,19H,4-5,9,11-12,15H2,1-3H3,(H2,24,26,27)
InChIKeySGIKCZFMNOTODQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.21
Rot. Bonds5

About 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109405851) has the molecular formula C22H30FN5 and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109405851
Molecular FormulaC22H30FN5
Molecular Weight383.52 g/mol
Exact Mass383.25
IUPAC Name1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccncc1C)NC1CCCN(c2cc(C)ccc2F)C1
InChIInChI=1S/C22H30FN5/c1-16-6-7-20(23)21(13-16)28-12-4-5-19(15-28)27-22(24-3)26-11-9-18-8-10-25-14-17(18)2/h6-8,10,13-14,19H,4-5,9,11-12,15H2,1-3H3,(H2,24,26,27)
InChIKeySGIKCZFMNOTODQ-UHFFFAOYSA-N
XLogP3.21
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.21
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

2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406224
1-[1-(2-chlorophenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405754
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405844
1-cyclohexyl-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400690
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109463660
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405215
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111994894
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404996
2-[3-[[[N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111995676
2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 109405609
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406376

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109405851) is 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is C/N=C(\NCCc1ccncc1C)NC1CCCN(c2cc(C)ccc2F)C1.
What is the InChIKey of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is SGIKCZFMNOTODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5/c1-16-6-7-20(23)21(13-16)28-12-4-5-19(15-28)27-22(24-3)26-11-9-18-8-10-25-14-17(18)2/h6-8,10,13-14,19H,4-5,9,11-12,15H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 383.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109405851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).