1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C21H28FN5O — CID 111681188

IUPAC1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2)nc1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H28FN5O/c1-16(28-19-7-5-6-18(22)12-19)13-25-21(23-2)26-15-17-8-9-20(24-14-17)27-10-3-4-11-27/h5-9,12,14,16H,3-4,10-11,13,15H2,1-2H3,(H2,23,25,26)
InChIKeyPFPCXSFJCFZCNZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.95
Rot. Bonds7

About 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111681188) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111681188
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2)nc1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H28FN5O/c1-16(28-19-7-5-6-18(22)12-19)13-25-21(23-2)26-15-17-8-9-20(24-14-17)27-10-3-4-11-27/h5-9,12,14,16H,3-4,10-11,13,15H2,1-2H3,(H2,23,25,26)
InChIKeyPFPCXSFJCFZCNZ-UHFFFAOYSA-N
XLogP2.95
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.95
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-(3-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111681946
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111686030
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686029
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111503666
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681804
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 109476265
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111678638
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111681345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111681188) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is C/N=C(/NCc1ccc(N2CCCC2)nc1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is PFPCXSFJCFZCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-16(28-19-7-5-6-18(22)12-19)13-25-21(23-2)26-15-17-8-9-20(24-14-17)27-10-3-4-11-27/h5-9,12,14,16H,3-4,10-11,13,15H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 385.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111681188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).