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

C20H33FN4O — CID 111497651

IUPAC1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H33FN4O/c1-5-22-20(24-18-10-12-25(13-11-18)15(2)3)23-14-16(4)26-19-8-6-17(21)7-9-19/h6-9,15-16,18H,5,10-14H2,1-4H3,(H2,22,23,24)
InChIKeyTWSBGZCCYYEXPS-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.02
Rot. Bonds7

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

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111497651) has the molecular formula C20H33FN4O and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111497651
Molecular FormulaC20H33FN4O
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H33FN4O/c1-5-22-20(24-18-10-12-25(13-11-18)15(2)3)23-14-16(4)26-19-8-6-17(21)7-9-19/h6-9,15-16,18H,5,10-14H2,1-4H3,(H2,22,23,24)
InChIKeyTWSBGZCCYYEXPS-UHFFFAOYSA-N
XLogP3.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111990902
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994352
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
1-cyclopropyl-3-ethyl-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111549082
1-cyclopentyl-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111787760
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316960
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316280
2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111965690
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-ethyl-2-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317353

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111497651) is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\CC(C)Oc1ccc(F)cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is TWSBGZCCYYEXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O/c1-5-22-20(24-18-10-12-25(13-11-18)15(2)3)23-14-16(4)26-19-8-6-17(21)7-9-19/h6-9,15-16,18H,5,10-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 364.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111497651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).