1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

C20H27FN4O2 — CID 111684054

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC(C)C)nc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C20H27FN4O2/c1-14(2)26-19-10-9-16(12-23-19)13-25-20(22-4)24-11-15(3)27-18-8-6-5-7-17(18)21/h5-10,12,14-15H,11,13H2,1-4H3,(H2,22,24,25)
InChIKeyIYBZJSREXBXZNC-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.14
Rot. Bonds8

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (PubChem CID 111684054) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
PubChem CID111684054
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC(C)C)nc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C20H27FN4O2/c1-14(2)26-19-10-9-16(12-23-19)13-25-20(22-4)24-11-15(3)27-18-8-6-5-7-17(18)21/h5-10,12,14-15H,11,13H2,1-4H3,(H2,22,24,25)
InChIKeyIYBZJSREXBXZNC-UHFFFAOYSA-N
XLogP3.14
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.14
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-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111233350
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111218040
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111131445
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111502630
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111683846
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111202880
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111678125
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111602999
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111202879
2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268429
2-methyl-1-(2-methylsulfanylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111343707

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (CID 111684054) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is C/N=C(/NCc1ccc(OC(C)C)nc1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The InChIKey is IYBZJSREXBXZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-14(2)26-19-10-9-16(12-23-19)13-25-20(22-4)24-11-15(3)27-18-8-6-5-7-17(18)21/h5-10,12,14-15H,11,13H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine has a molecular weight of 374.46 g/mol, XLogP of 3.14, 8 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-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111684054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).