ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate

C28H38N2O5 — CID 163830012

IUPACethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1CN(Cc2ccccc2)CC(CC(=O)OCC)N1[C@H](COC)c1ccccc1
InChIInChI=1S/C28H38N2O5/c1-4-34-27(31)16-24-19-29(18-22-12-8-6-9-13-22)20-25(17-28(32)35-5-2)30(24)26(21-33-3)23-14-10-7-11-15-23/h6-15,24-26H,4-5,16-21H2,1-3H3/t24?,25?,26-/m1/s1
InChIKeyOCWPNWWIGWAVLX-NRUKRLKBSA-N
MW482.62 g/mol
LogP3.84
Rot. Bonds12

About ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate

ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate (PubChem CID 163830012) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate
PubChem CID163830012
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Nameethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1CN(Cc2ccccc2)CC(CC(=O)OCC)N1[C@H](COC)c1ccccc1
InChIInChI=1S/C28H38N2O5/c1-4-34-27(31)16-24-19-29(18-22-12-8-6-9-13-22)20-25(17-28(32)35-5-2)30(24)26(21-33-3)23-14-10-7-11-15-23/h6-15,24-26H,4-5,16-21H2,1-3H3/t24?,25?,26-/m1/s1
InChIKeyOCWPNWWIGWAVLX-NRUKRLKBSA-N
XLogP3.84
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate (CID 163830012) is ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate is CCOC(=O)CC1CN(Cc2ccccc2)CC(CC(=O)OCC)N1[C@H](COC)c1ccccc1.
What is the InChIKey of ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate?
The InChIKey is OCWPNWWIGWAVLX-NRUKRLKBSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-4-34-27(31)16-24-19-29(18-22-12-8-6-9-13-22)20-25(17-28(32)35-5-2)30(24)26(21-33-3)23-14-10-7-11-15-23/h6-15,24-26H,4-5,16-21H2,1-3H3/t24?,25?,26-/m1/s1.
What are the key properties of ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate?
ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate has a molecular weight of 482.62 g/mol, XLogP of 3.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate is sourced from PubChem (CID 163830012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).