tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate

C22H34N4O5 — CID 55860589

IUPACtert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)CC1
InChIInChI=1S/C22H34N4O5/c1-22(2,3)31-20(29)23-17-10-12-24(13-11-17)15-26-19(28)18(27)25(21(26)30)14-9-16-7-5-4-6-8-16/h7,17H,4-6,8-15H2,1-3H3,(H,23,29)
InChIKeyMKOLDNBPZXRNFN-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 55860589) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate
PubChem CID55860589
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Nametert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)CC1
InChIInChI=1S/C22H34N4O5/c1-22(2,3)31-20(29)23-17-10-12-24(13-11-17)15-26-19(28)18(27)25(21(26)30)14-9-16-7-5-4-6-8-16/h7,17H,4-6,8-15H2,1-3H3,(H,23,29)
InChIKeyMKOLDNBPZXRNFN-UHFFFAOYSA-N
XLogP2.61
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate (CID 55860589) is tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)CC1.
What is the InChIKey of tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is MKOLDNBPZXRNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-22(2,3)31-20(29)23-17-10-12-24(13-11-17)15-26-19(28)18(27)25(21(26)30)14-9-16-7-5-4-6-8-16/h7,17H,4-6,8-15H2,1-3H3,(H,23,29).
What are the key properties of tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55860589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).