tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate

C26H37N3O5 — CID 70076202

IUPACtert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)C=Cc1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)C2=O)c(C)c1
InChIInChI=1S/C26H37N3O5/c1-19-18-21(7-9-23(30)33-5)6-8-22(19)29-17-16-27(24(29)31)13-10-20-11-14-28(15-12-20)25(32)34-26(2,3)4/h6-9,18,20H,10-17H2,1-5H3
InChIKeyLJEUMCXKCPPRTO-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.46
Rot. Bonds6

About tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 70076202) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID70076202
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Nametert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)C=Cc1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)C2=O)c(C)c1
InChIInChI=1S/C26H37N3O5/c1-19-18-21(7-9-23(30)33-5)6-8-22(19)29-17-16-27(24(29)31)13-10-20-11-14-28(15-12-20)25(32)34-26(2,3)4/h6-9,18,20H,10-17H2,1-5H3
InChIKeyLJEUMCXKCPPRTO-UHFFFAOYSA-N
XLogP4.46
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate (CID 70076202) is tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate is COC(=O)C=Cc1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)C2=O)c(C)c1.
What is the InChIKey of tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is LJEUMCXKCPPRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-19-18-21(7-9-23(30)33-5)6-8-22(19)29-17-16-27(24(29)31)13-10-20-11-14-28(15-12-20)25(32)34-26(2,3)4/h6-9,18,20H,10-17H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylphenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70076202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).