1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine

C22H30FN5O — CID 111991365

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H30FN5O/c1-17(29-21-8-6-18(23)7-9-21)15-26-22(24-2)27-19-10-13-28(14-11-19)16-20-5-3-4-12-25-20/h3-9,12,17,19H,10-11,13-16H2,1-2H3,(H2,24,26,27)
InChIKeyHDVSFYJGWMJTKV-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine (PubChem CID 111991365) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
PubChem CID111991365
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H30FN5O/c1-17(29-21-8-6-18(23)7-9-21)15-26-22(24-2)27-19-10-13-28(14-11-19)16-20-5-3-4-12-25-20/h3-9,12,17,19H,10-11,13-16H2,1-2H3,(H2,24,26,27)
InChIKeyHDVSFYJGWMJTKV-UHFFFAOYSA-N
XLogP2.82
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
1-cyclobutyl-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 119153797
2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111991657
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111678582
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992000
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111497402
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111990968
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109388652
1-cyclopropyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111179317
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111994279
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 109394023
1-cyclopentyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111495739

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine (CID 111991365) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine is C/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?
The InChIKey is HDVSFYJGWMJTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-17(29-21-8-6-18(23)7-9-21)15-26-22(24-2)27-19-10-13-28(14-11-19)16-20-5-3-4-12-25-20/h3-9,12,17,19H,10-11,13-16H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine has a molecular weight of 399.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111991365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).