1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine

C22H28F2N4 — CID 111965417

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28F2N4/c1-25-22(26-12-9-18-15-19(23)7-8-21(18)24)27-20-10-13-28(14-11-20)16-17-5-3-2-4-6-17/h2-8,15,20H,9-14,16H2,1H3,(H2,25,26,27)
InChIKeyYNEJWSZPGVWPFA-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.34
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111965417) has the molecular formula C22H28F2N4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
PubChem CID111965417
Molecular FormulaC22H28F2N4
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28F2N4/c1-25-22(26-12-9-18-15-19(23)7-8-21(18)24)27-20-10-13-28(14-11-20)16-17-5-3-2-4-6-17/h2-8,15,20H,9-14,16H2,1H3,(H2,25,26,27)
InChIKeyYNEJWSZPGVWPFA-UHFFFAOYSA-N
XLogP3.34
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.34
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-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111965692
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110986921
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902
1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 110985979
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 109458556
1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
CID 110985784
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404996
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613289
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine (CID 111965417) is 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is YNEJWSZPGVWPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4/c1-25-22(26-12-9-18-15-19(23)7-8-21(18)24)27-20-10-13-28(14-11-20)16-17-5-3-2-4-6-17/h2-8,15,20H,9-14,16H2,1H3,(H2,25,26,27).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 386.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111965417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).