3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide

C25H30F3N5O — CID 139942271

IUPAC3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCN(C)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H30F3N5O/c1-17(29)33-13-10-21(11-14-33)34-23-9-8-20(16-22(23)25(26,27)28)32(2)12-4-6-18-5-3-7-19(15-18)24(30)31/h3-9,15-16,21,29H,10-14H2,1-2H3,(H3,30,31)/b6-4?,29-17+
InChIKeyLIUJSXMDCNFSQK-JNFDQREMSA-N
MW473.54 g/mol
LogP4.98
Rot. Bonds7

About 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide

3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (PubChem CID 139942271) has the molecular formula C25H30F3N5O and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
PubChem CID139942271
Molecular FormulaC25H30F3N5O
Molecular Weight473.54 g/mol
Exact Mass473.24
IUPAC Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCN(C)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H30F3N5O/c1-17(29)33-13-10-21(11-14-33)34-23-9-8-20(16-22(23)25(26,27)28)32(2)12-4-6-18-5-3-7-19(15-18)24(30)31/h3-9,15-16,21,29H,10-14H2,1-2H3,(H3,30,31)/b6-4?,29-17+
InChIKeyLIUJSXMDCNFSQK-JNFDQREMSA-N
XLogP4.98
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.98
H-Bond Donors ≤ 53
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

N-[3-(5-Carbamimidoyl-2-hydroxy-phenyl)-allyl]-N-[4-(1-methyl-piperidin-4-yloxy)-3-trifluoromethyl-phenyl]-succinamic acid
CID 135484100
ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate
CID 18318187
3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-trifluoromethyl-phenylamino}-propenyl)-benzamidine
CID 18318188
N-[3-(3-Carbamimidoyl-phenyl)-allyl]-N-{4-[1-(1-imino-ethyl)-piperidin-4-yloxy]-3-trifluoromethyl-phenyl}-succinamic acid
CID 44274865
ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate
CID 135405121
N-[3-(5-Carbamimidoyl-2-hydroxy-phenyl)-allyl]-N-{4-[1-(1-imino-ethyl)-piperidin-4-yloxy]-3-trifluoromethyl-phenyl}-succinamic acid
CID 135581668
4-Hydroxy-3-(3-{4-[1-(1-imino-ethyl)-piperidin-4-yloxy]-3-trifluoromethyl-phenylamino}-propenyl)-benzamidine
CID 135581680
4-Hydroxy-3-{3-[4-(1-methyl-piperidin-4-yloxy)-3-trifluoromethyl-phenylamino]-propenyl}-benzamidine
CID 135581684
3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-phenylamino}-propenyl)-benzamidine
CID 18318198
[1,1'-Biphenyl]-3-carboximidamide, 3'-[[[4-[[1-(1-iminoethyl)-4-piperidinyl]oxy]phenyl](methylsulfonyl)amino]methyl]-
CID 44368623
3-(3-{3-Fluoro-4-[1-(1-imino-ethyl)-piperidin-4-yloxy]-phenylamino}-propenyl)-benzamidine
CID 18318201
3-[4-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methylsulfonylanilino]methyl]phenyl]benzenecarboximidamide
CID 44368377

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (CID 139942271) is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C=CCN(C)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The InChIKey is LIUJSXMDCNFSQK-JNFDQREMSA-N. The full InChI is InChI=1S/C25H30F3N5O/c1-17(29)33-13-10-21(11-14-33)34-23-9-8-20(16-22(23)25(26,27)28)32(2)12-4-6-18-5-3-7-19(15-18)24(30)31/h3-9,15-16,21,29H,10-14H2,1-2H3,(H3,30,31)/b6-4?,29-17+.
What are the key properties of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 473.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 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-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 139942271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).