methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate

C25H33N3O3 — CID 16666777

IUPACmethyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-4-19(5-2)24(29)26-21-11-13-22(14-12-21)27-15-17-28(18-16-27)23(25(30)31-3)20-9-7-6-8-10-20/h6-14,19,23H,4-5,15-18H2,1-3H3,(H,26,29)
InChIKeyJKPNOVMLADTDJL-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.10
Rot. Bonds8

About methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 16666777) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID16666777
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namemethyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-4-19(5-2)24(29)26-21-11-13-22(14-12-21)27-15-17-28(18-16-27)23(25(30)31-3)20-9-7-6-8-10-20/h6-14,19,23H,4-5,15-18H2,1-3H3,(H,26,29)
InChIKeyJKPNOVMLADTDJL-UHFFFAOYSA-N
XLogP4.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate (CID 16666777) is methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is JKPNOVMLADTDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-19(5-2)24(29)26-21-11-13-22(14-12-21)27-15-17-28(18-16-27)23(25(30)31-3)20-9-7-6-8-10-20/h6-14,19,23H,4-5,15-18H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 423.56 g/mol, XLogP of 4.10, 8 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-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 16666777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).