1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C22H28FN5O2 — CID 111147081

IUPAC1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCN1CCCC1=O
InChIInChI=1S/C22H28FN5O2/c1-2-24-22(26-12-6-14-28-13-5-10-20(28)29)27-16-17-7-4-11-25-21(17)30-19-9-3-8-18(23)15-19/h3-4,7-9,11,15H,2,5-6,10,12-14,16H2,1H3,(H2,24,26,27)
InChIKeyALFFSXJWGZJWJH-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.08
Rot. Bonds9

About 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111147081) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111147081
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCN1CCCC1=O
InChIInChI=1S/C22H28FN5O2/c1-2-24-22(26-12-6-14-28-13-5-10-20(28)29)27-16-17-7-4-11-25-21(17)30-19-9-3-8-18(23)15-19/h3-4,7-9,11,15H,2,5-6,10,12-14,16H2,1H3,(H2,24,26,27)
InChIKeyALFFSXJWGZJWJH-UHFFFAOYSA-N
XLogP3.08
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347631
1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111150673
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111280693
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343653
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111224816
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404060
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407288
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147986
1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111148035
1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148036
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147496

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111147081) is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCN1CCCC1=O.
What is the InChIKey of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is ALFFSXJWGZJWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-2-24-22(26-12-6-14-28-13-5-10-20(28)29)27-16-17-7-4-11-25-21(17)30-19-9-3-8-18(23)15-19/h3-4,7-9,11,15H,2,5-6,10,12-14,16H2,1H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 413.50 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111147081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).