tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate

C22H33N3O5 — CID 177056390

IUPACtert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)Cc1ccc(CNC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-5-29-20(27)14-17-6-8-18(9-7-17)15-23-19(26)16-24-10-12-25(13-11-24)21(28)30-22(2,3)4/h6-9H,5,10-16H2,1-4H3,(H,23,26)
InChIKeyHNRGKQGBLLHELW-UHFFFAOYSA-N
MW419.52 g/mol
LogP1.96
Rot. Bonds7

About tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 177056390) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID177056390
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)Cc1ccc(CNC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-5-29-20(27)14-17-6-8-18(9-7-17)15-23-19(26)16-24-10-12-25(13-11-24)21(28)30-22(2,3)4/h6-9H,5,10-16H2,1-4H3,(H,23,26)
InChIKeyHNRGKQGBLLHELW-UHFFFAOYSA-N
XLogP1.96
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 177055938
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
ethyl 4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932090
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid
CID 166607119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate (CID 177056390) is tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)Cc1ccc(CNC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is HNRGKQGBLLHELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-5-29-20(27)14-17-6-8-18(9-7-17)15-23-19(26)16-24-10-12-25(13-11-24)21(28)30-22(2,3)4/h6-9H,5,10-16H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 177056390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).