tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C22H33N3O5 — CID 108532850

IUPACtert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-17-7-9-18(10-8-17)29-15-5-6-19(26)24-11-13-25(14-12-24)20(27)16-23-21(28)30-22(2,3)4/h7-10H,5-6,11-16H2,1-4H3,(H,23,28)
InChIKeySJCPMEAPGMDHHA-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.35
Rot. Bonds7

About tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108532850) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID108532850
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-17-7-9-18(10-8-17)29-15-5-6-19(26)24-11-13-25(14-12-24)20(27)16-23-21(28)30-22(2,3)4/h7-10H,5-6,11-16H2,1-4H3,(H,23,28)
InChIKeySJCPMEAPGMDHHA-UHFFFAOYSA-N
XLogP2.35
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880
tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543127
tert-butyl N-[2-oxo-2-[[1-(4-phenoxybutanoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548165
tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916045
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
CID 108536117
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate
CID 100651616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 108532850) is tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate is Cc1ccc(OCCCC(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is SJCPMEAPGMDHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-17-7-9-18(10-8-17)29-15-5-6-19(26)24-11-13-25(14-12-24)20(27)16-23-21(28)30-22(2,3)4/h7-10H,5-6,11-16H2,1-4H3,(H,23,28).
What are the key properties of tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108532850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).