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

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

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Related Compounds

ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
CID 14810116
methyl 2-(1,4-dibenzylpiperazin-2-yl)acetate
CID 22710010
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate
CID 141319735
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618

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).