butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate

C32H36N2O2 — CID 142781338

IUPACbutyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(C(c2ccccc2)c2ccc(C#Cc3ccccc3)cc2)C[C@H]1C
InChIInChI=1S/C32H36N2O2/c1-3-4-23-36-31(35)25-33-21-22-34(24-26(33)2)32(29-13-9-6-10-14-29)30-19-17-28(18-20-30)16-15-27-11-7-5-8-12-27/h5-14,17-20,26,32H,3-4,21-25H2,1-2H3/t26-,32?/m1/s1
InChIKeyZDIQFSTWVQCBQK-PSPFREQMSA-N
MW480.65 g/mol
LogP5.53
Rot. Bonds8

About butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate

butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate (PubChem CID 142781338) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate
PubChem CID142781338
Molecular FormulaC32H36N2O2
Molecular Weight480.65 g/mol
Exact Mass480.28
IUPAC Namebutyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(C(c2ccccc2)c2ccc(C#Cc3ccccc3)cc2)C[C@H]1C
InChIInChI=1S/C32H36N2O2/c1-3-4-23-36-31(35)25-33-21-22-34(24-26(33)2)32(29-13-9-6-10-14-29)30-19-17-28(18-20-30)16-15-27-11-7-5-8-12-27/h5-14,17-20,26,32H,3-4,21-25H2,1-2H3/t26-,32?/m1/s1
InChIKeyZDIQFSTWVQCBQK-PSPFREQMSA-N
XLogP5.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate?
The IUPAC name of butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate (CID 142781338) is butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate is CCCCOC(=O)CN1CCN(C(c2ccccc2)c2ccc(C#Cc3ccccc3)cc2)C[C@H]1C.
What is the InChIKey of butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate?
The InChIKey is ZDIQFSTWVQCBQK-PSPFREQMSA-N. The full InChI is InChI=1S/C32H36N2O2/c1-3-4-23-36-31(35)25-33-21-22-34(24-26(33)2)32(29-13-9-6-10-14-29)30-19-17-28(18-20-30)16-15-27-11-7-5-8-12-27/h5-14,17-20,26,32H,3-4,21-25H2,1-2H3/t26-,32?/m1/s1.
What are the key properties of butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate?
butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate has a molecular weight of 480.65 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 142781338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).