1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C23H32FN5O — CID 111319066

IUPAC1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H32FN5O/c1-4-25-23(28-20-10-13-29(14-11-20)17(2)3)27-16-18-7-6-12-26-22(18)30-21-9-5-8-19(24)15-21/h5-9,12,15,17,20H,4,10-11,13-14,16H2,1-3H3,(H2,25,27,28)
InChIKeyGVFSTXRXHVNVRS-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.94
Rot. Bonds7

About 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111319066) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111319066
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC Name1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H32FN5O/c1-4-25-23(28-20-10-13-29(14-11-20)17(2)3)27-16-18-7-6-12-26-22(18)30-21-9-5-8-19(24)15-21/h5-9,12,15,17,20H,4,10-11,13-14,16H2,1-3H3,(H2,25,27,28)
InChIKeyGVFSTXRXHVNVRS-UHFFFAOYSA-N
XLogP3.94
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.94
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-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111150673
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-morpholin-4-yl-3-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318386
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404060
1-cyclopropyl-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 110987740
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147081
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407288
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319023
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318929

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111319066) is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is GVFSTXRXHVNVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-4-25-23(28-20-10-13-29(14-11-20)17(2)3)27-16-18-7-6-12-26-22(18)30-21-9-5-8-19(24)15-21/h5-9,12,15,17,20H,4,10-11,13-14,16H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 413.54 g/mol, XLogP of 3.94, 7 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-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111319066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).