ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate

C27H30N2O2 — CID 121454645

IUPACethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H30N2O2/c1-2-31-27(30)26(25-15-13-24(14-16-25)23-11-7-4-8-12-23)29-19-17-28(18-20-29)21-22-9-5-3-6-10-22/h3-16,26H,2,17-21H2,1H3
InChIKeyOKTAVIVMTQOPJD-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.78
Rot. Bonds7

About ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate

ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate (PubChem CID 121454645) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate
PubChem CID121454645
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Nameethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H30N2O2/c1-2-31-27(30)26(25-15-13-24(14-16-25)23-11-7-4-8-12-23)29-19-17-28(18-20-29)21-22-9-5-3-6-10-22/h3-16,26H,2,17-21H2,1H3
InChIKeyOKTAVIVMTQOPJD-UHFFFAOYSA-N
XLogP4.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate
CID 10862623
ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 24560570
ethyl 2-(4-oxopiperidin-1-yl)-2-phenylacetate;2-phenylacetic acid
CID 135312522
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
CID 103600878
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-phenyl-2-(4-propan-2-ylpiperidin-1-yl)acetate
CID 106677310
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl (2S)-2-(4-chlorophenyl)-2-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]acetate
CID 30737644
benzyl 2-(4-methylpiperazin-1-yl)-2-phenylacetate
CID 66648860
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
2-(4-benzylpiperazin-1-yl)pentanehydrazide
CID 83052064
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,2-diphenylethanone
CID 12505294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate?
The IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate (CID 121454645) is ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate is CCOC(=O)C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate?
The InChIKey is OKTAVIVMTQOPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-2-31-27(30)26(25-15-13-24(14-16-25)23-11-7-4-8-12-23)29-19-17-28(18-20-29)21-22-9-5-3-6-10-22/h3-16,26H,2,17-21H2,1H3.
What are the key properties of ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate?
ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate has a molecular weight of 414.55 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate is sourced from PubChem (CID 121454645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).