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

C21H29BrClN3O5 — CID 108916045

IUPACtert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)CCCOc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C21H29BrClN3O5/c1-21(2,3)31-20(29)24-14-19(28)26-10-8-25(9-11-26)18(27)5-4-12-30-17-7-6-15(22)13-16(17)23/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,24,29)
InChIKeyCZMABVIBEKVGCN-UHFFFAOYSA-N
MW518.84 g/mol
LogP3.46
Rot. Bonds7

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

tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916045) has the molecular formula C21H29BrClN3O5 and a molecular weight of 518.84 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID108916045
Molecular FormulaC21H29BrClN3O5
Molecular Weight518.84 g/mol
Exact Mass517.10
IUPAC Nametert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)CCCOc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C21H29BrClN3O5/c1-21(2,3)31-20(29)24-14-19(28)26-10-8-25(9-11-26)18(27)5-4-12-30-17-7-6-15(22)13-16(17)23/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,24,29)
InChIKeyCZMABVIBEKVGCN-UHFFFAOYSA-N
XLogP3.46
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.84
LogP ≤ 53.46
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-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917622
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920247
methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
CID 108572953
N-[1-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565383
tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543127
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056
4-(4-bromo-2-chlorophenoxy)-N-(1-propanoylpiperidin-4-yl)butanamide
CID 108553543
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108882634
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylpiperidine-1-carboxamide
CID 108882317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 108916045) is tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)CCCOc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is CZMABVIBEKVGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrClN3O5/c1-21(2,3)31-20(29)24-14-19(28)26-10-8-25(9-11-26)18(27)5-4-12-30-17-7-6-15(22)13-16(17)23/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 518.84 g/mol, XLogP of 3.46, 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-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).