ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

C26H34FN3O3 — CID 16665194

IUPACethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2F)CC1
InChIInChI=1S/C26H34FN3O3/c1-4-19(5-2)25(31)28-21-12-13-23(22(27)18-21)29-14-16-30(17-15-29)24(26(32)33-6-3)20-10-8-7-9-11-20/h7-13,18-19,24H,4-6,14-17H2,1-3H3,(H,28,31)
InChIKeyYGFNAGQYVASDSI-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.63
Rot. Bonds9

About ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 16665194) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID16665194
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Nameethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2F)CC1
InChIInChI=1S/C26H34FN3O3/c1-4-19(5-2)25(31)28-21-12-13-23(22(27)18-21)29-14-16-30(17-15-29)24(26(32)33-6-3)20-10-8-7-9-11-20/h7-13,18-19,24H,4-6,14-17H2,1-3H3,(H,28,31)
InChIKeyYGFNAGQYVASDSI-UHFFFAOYSA-N
XLogP4.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Melphalan Flufenamide
CID 9935639
[(3R)-1-(2-anilino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397793
[(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397794
Melphalan Flufenamide Hydrochloride
CID 70675838
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 40466887
[(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
CID 72545787
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-phenylacetate
CID 3571140
Ethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-4-phenylpiperidine-4-carboxylate
CID 4914426
N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 730073
N-{4-[4-(Diethylcarbamoyl-phenyl-methyl)-piperazin-1-yl]-3-fluoro-phenyl}-2-ethyl-butyramide
CID 16666511
Methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666777
2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide
CID 16667089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (CID 16665194) is ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2F)CC1.
What is the InChIKey of ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is YGFNAGQYVASDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-4-19(5-2)25(31)28-21-12-13-23(22(27)18-21)29-14-16-30(17-15-29)24(26(32)33-6-3)20-10-8-7-9-11-20/h7-13,18-19,24H,4-6,14-17H2,1-3H3,(H,28,31).
What are the key properties of ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 455.57 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 16665194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).