3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide

C23H28FN5O — CID 73437150

IUPAC3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c(F)c2)c1
InChIInChI=1S/C23H28FN5O/c1-16(25)29-12-9-20(10-13-29)30-22-8-7-19(15-21(22)24)28-11-3-5-17-4-2-6-18(14-17)23(26)27/h2-8,14-15,20,25,28H,9-13H2,1H3,(H3,26,27)/b5-3?,25-16+
InChIKeyAEXABJFYMNKEOB-HRRRGZPSSA-N
MW409.51 g/mol
LogP4.08
Rot. Bonds7

About 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide

3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide (PubChem CID 73437150) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide
PubChem CID73437150
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c(F)c2)c1
InChIInChI=1S/C23H28FN5O/c1-16(25)29-12-9-20(10-13-29)30-22-8-7-19(15-21(22)24)28-11-3-5-17-4-2-6-18(14-17)23(26)27/h2-8,14-15,20,25,28H,9-13H2,1H3,(H3,26,27)/b5-3?,25-16+
InChIKeyAEXABJFYMNKEOB-HRRRGZPSSA-N
XLogP4.08
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 73437147
5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid
CID 70167650
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
CID 139942269
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 10281034
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate
CID 10302953
4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid
CID 73437141
2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69469730
ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
CID 73450007
2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid
CID 139942272
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride
CID 69489027

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide (CID 73437150) is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C=CCNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c(F)c2)c1.
What is the InChIKey of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide?
The InChIKey is AEXABJFYMNKEOB-HRRRGZPSSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-16(25)29-12-9-20(10-13-29)30-22-8-7-19(15-21(22)24)28-11-3-5-17-4-2-6-18(14-17)23(26)27/h2-8,14-15,20,25,28H,9-13H2,1H3,(H3,26,27)/b5-3?,25-16+.
What are the key properties of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide?
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 409.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 73437150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).