1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine

C22H30FN5O — CID 111965043

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCOC(C)C2)c1)NCCc1ccccc1F
InChIInChI=1S/C22H30FN5O/c1-3-24-22(26-11-9-19-6-4-5-7-20(19)23)27-15-18-8-10-25-21(14-18)28-12-13-29-17(2)16-28/h4-8,10,14,17H,3,9,11-13,15-16H2,1-2H3,(H2,24,26,27)
InChIKeyYPXAKNCVDXDDMD-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.74
Rot. Bonds7

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111965043) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111965043
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCOC(C)C2)c1)NCCc1ccccc1F
InChIInChI=1S/C22H30FN5O/c1-3-24-22(26-11-9-19-6-4-5-7-20(19)23)27-15-18-8-10-25-21(14-18)28-12-13-29-17(2)16-28/h4-8,10,14,17H,3,9,11-13,15-16H2,1-2H3,(H2,24,26,27)
InChIKeyYPXAKNCVDXDDMD-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111965042
1-ethyl-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111964411
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964623
1-ethyl-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111965070
N-ethyl-N'-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111963911
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111396098
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191013
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361184
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111339361
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111339679
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111380521
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine (CID 111965043) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCOC(C)C2)c1)NCCc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is YPXAKNCVDXDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-3-24-22(26-11-9-19-6-4-5-7-20(19)23)27-15-18-8-10-25-21(14-18)28-12-13-29-17(2)16-28/h4-8,10,14,17H,3,9,11-13,15-16H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 399.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111965043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).