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

C22H30FN5O — CID 111683754

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(N2CCCCC2)c1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C22H30FN5O/c1-17(29-20-9-5-4-8-19(20)23)15-26-22(24-2)27-16-18-10-11-25-21(14-18)28-12-6-3-7-13-28/h4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1-2H3,(H2,24,26,27)
InChIKeyQEHQDIIFNYHDOA-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.34
Rot. Bonds7

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

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111683754) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111683754
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(N2CCCCC2)c1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C22H30FN5O/c1-17(29-20-9-5-4-8-19(20)23)15-26-22(24-2)27-16-18-10-11-25-21(14-18)28-12-6-3-7-13-28/h4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1-2H3,(H2,24,26,27)
InChIKeyQEHQDIIFNYHDOA-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111685053
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111766174
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111684717
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111999123
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111877876
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111218236
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111684435
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762016

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111683754) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(/NCc1ccnc(N2CCCCC2)c1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is QEHQDIIFNYHDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-17(29-20-9-5-4-8-19(20)23)15-26-22(24-2)27-16-18-10-11-25-21(14-18)28-12-6-3-7-13-28/h4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 399.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111683754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).