tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate

C26H42N2O5 — CID 163463594

IUPACtert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCN1CCN(CCCC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H42N2O5/c1-26(2,3)33-25(30)12-7-8-20-31-21-19-28-17-15-27(16-18-28)14-9-13-24(29)32-22-23-10-5-4-6-11-23/h4-6,10-11H,7-9,12-22H2,1-3H3
InChIKeyABGQXZGFMVDPKQ-UHFFFAOYSA-N
MW462.63 g/mol
LogP3.66
Rot. Bonds14

About tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate

tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate (PubChem CID 163463594) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
PubChem CID163463594
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Nametert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCN1CCN(CCCC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H42N2O5/c1-26(2,3)33-25(30)12-7-8-20-31-21-19-28-17-15-27(16-18-28)14-9-13-24(29)32-22-23-10-5-4-6-11-23/h4-6,10-11H,7-9,12-22H2,1-3H3
InChIKeyABGQXZGFMVDPKQ-UHFFFAOYSA-N
XLogP3.66
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate
CID 172575946
benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate
CID 172576308
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
benzyl 12-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]dodecanoate
CID 168792985
benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 163993039
2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium
CID 58455082
tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 159159754
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
CID 142489228
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate?
The IUPAC name of tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate (CID 163463594) is tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate.
What is the SMILES notation for tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate?
The canonical SMILES for tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate is CC(C)(C)OC(=O)CCCCOCCN1CCN(CCCC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate?
The InChIKey is ABGQXZGFMVDPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-26(2,3)33-25(30)12-7-8-20-31-21-19-28-17-15-27(16-18-28)14-9-13-24(29)32-22-23-10-5-4-6-11-23/h4-6,10-11H,7-9,12-22H2,1-3H3.
What are the key properties of tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate?
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate has a molecular weight of 462.63 g/mol, XLogP of 3.66, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate is sourced from PubChem (CID 163463594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).