[1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate

C35H42N4O6 — CID 24984444

IUPAC[1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate
SMILESCC(=O)NCCc1ccccc1Oc1ccccc1CCC(=O)N1CCNCC1COC(=O)N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C35H42N4O6/c1-26(40)37-18-17-29-12-6-8-14-32(29)45-31-13-7-5-11-28(31)15-16-34(41)39-20-19-36-23-30(39)25-44-35(42)38-21-22-43-33(24-38)27-9-3-2-4-10-27/h2-14,30,33,36H,15-25H2,1H3,(H,37,40)/t30?,33-/m0/s1
InChIKeyLWQSRCYSPGHRPW-OQGPVULJSA-N
MW614.74 g/mol
LogP4.10
Rot. Bonds11

About [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate

[1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate (PubChem CID 24984444) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate
PubChem CID24984444
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Name[1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate
SMILESCC(=O)NCCc1ccccc1Oc1ccccc1CCC(=O)N1CCNCC1COC(=O)N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C35H42N4O6/c1-26(40)37-18-17-29-12-6-8-14-32(29)45-31-13-7-5-11-28(31)15-16-34(41)39-20-19-36-23-30(39)25-44-35(42)38-21-22-43-33(24-38)27-9-3-2-4-10-27/h2-14,30,33,36H,15-25H2,1H3,(H,37,40)/t30?,33-/m0/s1
InChIKeyLWQSRCYSPGHRPW-OQGPVULJSA-N
XLogP4.10
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate
CID 59447924
N-[2-[2-[2-[3-[2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]ethyl]acetamide
CID 68669130
N-[3-[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]propyl]acetamide
CID 24986119
N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide
CID 68669026
3-(2-aminophenyl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 120607548
N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide
CID 68669827
2-methyl-N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]propanamide
CID 16894893
N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide
CID 68669304
2-(3,4-dimethoxyphenyl)-N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]acetamide
CID 16894900
3-(3,5-dimethylpyrazolidin-4-yl)-1-(2-phenylmorpholin-4-yl)propan-1-one
CID 134067569
3-amino-1-(2-phenylmorpholin-4-yl)propan-1-one;hydrochloride
CID 119278810
N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide
CID 68669015

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate?
The IUPAC name of [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate (CID 24984444) is [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate.
What is the SMILES notation for [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate?
The canonical SMILES for [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate is CC(=O)NCCc1ccccc1Oc1ccccc1CCC(=O)N1CCNCC1COC(=O)N1CCO[C@H](c2ccccc2)C1.
What is the InChIKey of [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate?
The InChIKey is LWQSRCYSPGHRPW-OQGPVULJSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-26(40)37-18-17-29-12-6-8-14-32(29)45-31-13-7-5-11-28(31)15-16-34(41)39-20-19-36-23-30(39)25-44-35(42)38-21-22-43-33(24-38)27-9-3-2-4-10-27/h2-14,30,33,36H,15-25H2,1H3,(H,37,40)/t30?,33-/m0/s1.
What are the key properties of [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate?
[1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate has a molecular weight of 614.74 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate is sourced from PubChem (CID 24984444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).