4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide

C17H22FN3O3 — CID 173241443

IUPAC4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC2=C(F)CCC(OCC)=C2OCCO)cc1
InChIInChI=1S/C17H22FN3O3/c1-2-23-14-8-7-13(18)15(16(14)24-10-9-22)21-12-5-3-11(4-6-12)17(19)20/h3-6,21-22H,2,7-10H2,1H3,(H3,19,20)
InChIKeyQFXVVFVHFSSSCA-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.61
Rot. Bonds8

About 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide

4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide (PubChem CID 173241443) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide
PubChem CID173241443
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC2=C(F)CCC(OCC)=C2OCCO)cc1
InChIInChI=1S/C17H22FN3O3/c1-2-23-14-8-7-13(18)15(16(14)24-10-9-22)21-12-5-3-11(4-6-12)17(19)20/h3-6,21-22H,2,7-10H2,1H3,(H3,19,20)
InChIKeyQFXVVFVHFSSSCA-UHFFFAOYSA-N
XLogP2.61
TPSA100.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide (CID 173241443) is 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC2=C(F)CCC(OCC)=C2OCCO)cc1.
What is the InChIKey of 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide?
The InChIKey is QFXVVFVHFSSSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-2-23-14-8-7-13(18)15(16(14)24-10-9-22)21-12-5-3-11(4-6-12)17(19)20/h3-6,21-22H,2,7-10H2,1H3,(H3,19,20).
What are the key properties of 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide?
4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide has a molecular weight of 335.38 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethoxy-2-fluoro-6-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 173241443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).