methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

C27H36FN3O3 — CID 58870710

IUPACmethyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C27H36FN3O3/c1-4-6-10-20(5-2)26(32)29-22-13-14-24(23(28)19-22)30-15-17-31(18-16-30)25(27(33)34-3)21-11-8-7-9-12-21/h7-9,11-14,19-20,25H,4-6,10,15-18H2,1-3H3,(H,29,32)
InChIKeyDXXGIEYKLSGZIE-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.02
Rot. Bonds10

About methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 58870710) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID58870710
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Namemethyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C27H36FN3O3/c1-4-6-10-20(5-2)26(32)29-22-13-14-24(23(28)19-22)30-15-17-31(18-16-30)25(27(33)34-3)21-11-8-7-9-12-21/h7-9,11-14,19-20,25H,4-6,10,15-18H2,1-3H3,(H,29,32)
InChIKeyDXXGIEYKLSGZIE-UHFFFAOYSA-N
XLogP5.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate
CID 58870663
methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870692
methyl (4S)-2-[[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-phenylmethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 67678882
diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium
CID 143452986
2-ethyl-N-[3-fluoro-4-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide
CID 67678645
N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69305104
N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 68933477
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N,2-diphenylacetamide
CID 55470526
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-propylpentanamide
CID 16667137
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 58870720
methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate
CID 69304061
methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (CID 58870710) is methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is CCCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is DXXGIEYKLSGZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-4-6-10-20(5-2)26(32)29-22-13-14-24(23(28)19-22)30-15-17-31(18-16-30)25(27(33)34-3)21-11-8-7-9-12-21/h7-9,11-14,19-20,25H,4-6,10,15-18H2,1-3H3,(H,29,32).
What are the key properties of methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 469.60 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 58870710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).