tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

C26H41N3O5 — CID 19602854

IUPACtert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)COc1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C26H41N3O5/c1-5-32-24(30)20-33-23-8-6-22(7-9-23)28-18-16-27(17-19-28)13-10-21-11-14-29(15-12-21)25(31)34-26(2,3)4/h6-9,21H,5,10-20H2,1-4H3
InChIKeyJSSNGHQRDZQOCU-UHFFFAOYSA-N
MW475.63 g/mol
LogP3.79
Rot. Bonds8

About tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 19602854) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID19602854
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Nametert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)COc1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C26H41N3O5/c1-5-32-24(30)20-33-23-8-6-22(7-9-23)28-18-16-27(17-19-28)13-10-21-11-14-29(15-12-21)25(31)34-26(2,3)4/h6-9,21H,5,10-20H2,1-4H3
InChIKeyJSSNGHQRDZQOCU-UHFFFAOYSA-N
XLogP3.79
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[4-[3-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602665
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl 4-[2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 20641747
tert-butyl 4-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602823
tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949000
tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 143388346
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602801
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-[[methyl-[2-(4-methylphenoxy)acetyl]amino]methyl]piperidine-1-carboxylate
CID 110601443
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 19602854) is tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is CCOC(=O)COc1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is JSSNGHQRDZQOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-5-32-24(30)20-33-23-8-6-22(7-9-23)28-18-16-27(17-19-28)13-10-21-11-14-29(15-12-21)25(31)34-26(2,3)4/h6-9,21H,5,10-20H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 475.63 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 19602854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).