tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate

C21H30ClN3O5 — CID 108532841

IUPACtert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1cc(OCC(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc(C)c1Cl
InChIInChI=1S/C21H30ClN3O5/c1-14-10-16(11-15(2)19(14)22)29-13-18(27)25-8-6-24(7-9-25)17(26)12-23-20(28)30-21(3,4)5/h10-11H,6-9,12-13H2,1-5H3,(H,23,28)
InChIKeyDUBAAUQYDZKWJZ-UHFFFAOYSA-N
MW439.94 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108532841) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID108532841
Molecular FormulaC21H30ClN3O5
Molecular Weight439.94 g/mol
Exact Mass439.19
IUPAC Nametert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1cc(OCC(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc(C)c1Cl
InChIInChI=1S/C21H30ClN3O5/c1-14-10-16(11-15(2)19(14)22)29-13-18(27)25-8-6-24(7-9-25)17(26)12-23-20(28)30-21(3,4)5/h10-11H,6-9,12-13H2,1-5H3,(H,23,28)
InChIKeyDUBAAUQYDZKWJZ-UHFFFAOYSA-N
XLogP2.53
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
2-chloro-N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565024
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 54852926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 108532841) is tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate is Cc1cc(OCC(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc(C)c1Cl.
What is the InChIKey of tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is DUBAAUQYDZKWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O5/c1-14-10-16(11-15(2)19(14)22)29-13-18(27)25-8-6-24(7-9-25)17(26)12-23-20(28)30-21(3,4)5/h10-11H,6-9,12-13H2,1-5H3,(H,23,28).
What are the key properties of tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 439.94 g/mol, XLogP of 2.53, 5 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-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108532841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).