1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine

C22H28F2N4 — CID 109458556

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C22H28F2N4/c1-16-12-20(10-11-28(16)15-17-6-4-3-5-7-17)27-22(25-2)26-14-18-13-19(23)8-9-21(18)24/h3-9,13,16,20H,10-12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyLUBOLLQKQLEIHC-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.68
Rot. Bonds5

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine (PubChem CID 109458556) has the molecular formula C22H28F2N4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
PubChem CID109458556
Molecular FormulaC22H28F2N4
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C22H28F2N4/c1-16-12-20(10-11-28(16)15-17-6-4-3-5-7-17)27-22(25-2)26-14-18-13-19(23)8-9-21(18)24/h3-9,13,16,20H,10-12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyLUBOLLQKQLEIHC-UHFFFAOYSA-N
XLogP3.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.68
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'}

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
CID 109457736
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109458785
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109457283
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109457729
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109458286
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 109458788
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109458664
1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965417

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine (CID 109458556) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The InChIKey is LUBOLLQKQLEIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4/c1-16-12-20(10-11-28(16)15-17-6-4-3-5-7-17)27-22(25-2)26-14-18-13-19(23)8-9-21(18)24/h3-9,13,16,20H,10-12,14-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine has a molecular weight of 386.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109458556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).