tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate

C24H31N3O3 — CID 34196540

IUPACtert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O3/c1-24(2,3)30-23(29)27-15-13-26(14-16-27)18-22(28)25-21-12-8-7-11-20(21)17-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3,(H,25,28)
InChIKeyCPWLDXYNAALDST-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 34196540) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID34196540
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nametert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O3/c1-24(2,3)30-23(29)27-15-13-26(14-16-27)18-22(28)25-21-12-8-7-11-20(21)17-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3,(H,25,28)
InChIKeyCPWLDXYNAALDST-UHFFFAOYSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 166605682
N-(2-benzylphenyl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 39902316
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701584
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
N-(2-benzylphenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8900246
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
N-(2-benzylphenyl)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]acetamide
CID 55600971
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
N-(2-ethylphenyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide;hydrochloride
CID 120703347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate (CID 34196540) is tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccccc2Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is CPWLDXYNAALDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-24(2,3)30-23(29)27-15-13-26(14-16-27)18-22(28)25-21-12-8-7-11-20(21)17-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 34196540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).