tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate

C20H26N4O5 — CID 138467667

IUPACtert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2CCN(c3ccc(CN)cc3)C2=O)C1=O
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-19(28)24-16(25)9-8-15(17(24)26)23-11-10-22(18(23)27)14-6-4-13(12-21)5-7-14/h4-7,15H,8-12,21H2,1-3H3
InChIKeyJALNYVTUDROEPK-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate

tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate (PubChem CID 138467667) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
PubChem CID138467667
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nametert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2CCN(c3ccc(CN)cc3)C2=O)C1=O
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-19(28)24-16(25)9-8-15(17(24)26)23-11-10-22(18(23)27)14-6-4-13(12-21)5-7-14/h4-7,15H,8-12,21H2,1-3H3
InChIKeyJALNYVTUDROEPK-UHFFFAOYSA-N
XLogP1.84
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
CID 159218529
tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
CID 147054777
tert-butyl 3-[7-[9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]-2,8-dioxononyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 167688471
tert-butyl 3-(dimethylamino)-2,6-dioxopiperidine-1-carboxylate
CID 170979636
tert-butyl 3-[5-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[5-(4-methylphenyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dioxopiperidine-1-carboxylate
CID 167629372
tert-butyl 3-[7-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]amino]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393770
tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
CID 138466780
tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 177270275
tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate
CID 175218568
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl 3-[4-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]-10-oxodecanoyl]amino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 172751941

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate (CID 138467667) is tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC(N2CCN(c3ccc(CN)cc3)C2=O)C1=O.
What is the InChIKey of tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate?
The InChIKey is JALNYVTUDROEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-20(2,3)29-19(28)24-16(25)9-8-15(17(24)26)23-11-10-22(18(23)27)14-6-4-13(12-21)5-7-14/h4-7,15H,8-12,21H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate?
tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 138467667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).