benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate

C35H53N3O7Si — CID 158123019

IUPACbenzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate
SMILESCCC(C)O[Si](CC)(CC)OCC1CN(C(=O)CCCC(=O)OCc2ccccc2)CCN1CC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C35H53N3O7Si/c1-6-28(4)45-46(7-2,8-3)44-27-31-24-38(34(40)15-12-16-35(41)43-26-30-13-10-9-11-14-30)22-21-37(31)25-33(39)36-23-29-17-19-32(42-5)20-18-29/h9-11,13-14,17-20,28,31H,6-8,12,15-16,21-27H2,1-5H3,(H,36,39)
InChIKeyFRVDDJDAMXSXMW-UHFFFAOYSA-N
MW655.91 g/mol
LogP5.05
Rot. Bonds19

About benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate

benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 158123019) has the molecular formula C35H53N3O7Si and a molecular weight of 655.91 g/mol. Its IUPAC name is benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate
PubChem CID158123019
Molecular FormulaC35H53N3O7Si
Molecular Weight655.91 g/mol
Exact Mass655.37
IUPAC Namebenzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate
SMILESCCC(C)O[Si](CC)(CC)OCC1CN(C(=O)CCCC(=O)OCc2ccccc2)CCN1CC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C35H53N3O7Si/c1-6-28(4)45-46(7-2,8-3)44-27-31-24-38(34(40)15-12-16-35(41)43-26-30-13-10-9-11-14-30)22-21-37(31)25-33(39)36-23-29-17-19-32(42-5)20-18-29/h9-11,13-14,17-20,28,31H,6-8,12,15-16,21-27H2,1-5H3,(H,36,39)
InChIKeyFRVDDJDAMXSXMW-UHFFFAOYSA-N
XLogP5.05
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.91
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate with MolForge

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Related Compounds

benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate
CID 149206975
[4-(ethoxymethyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-2-yl]methyl methyl carbonate
CID 170003399
[1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate
CID 160721569
(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide
CID 102479875
(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxyhexanamide
CID 135020165
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-benzylacetamide
CID 80507204
4-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 30940293
ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate
CID 122184315
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpentanoylamino)acetate
CID 56519933
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583381
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 27151351
2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 128986693

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate?
The IUPAC name of benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate (CID 158123019) is benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate.
What is the SMILES notation for benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate?
The canonical SMILES for benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate is CCC(C)O[Si](CC)(CC)OCC1CN(C(=O)CCCC(=O)OCc2ccccc2)CCN1CC(=O)NCc1ccc(OC)cc1.
What is the InChIKey of benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate?
The InChIKey is FRVDDJDAMXSXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O7Si/c1-6-28(4)45-46(7-2,8-3)44-27-31-24-38(34(40)15-12-16-35(41)43-26-30-13-10-9-11-14-30)22-21-37(31)25-33(39)36-23-29-17-19-32(42-5)20-18-29/h9-11,13-14,17-20,28,31H,6-8,12,15-16,21-27H2,1-5H3,(H,36,39).
What are the key properties of benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate?
benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 655.91 g/mol, XLogP of 5.05, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 158123019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).