tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate

C25H37N3O5 — CID 118987596

IUPACtert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C(=O)N(Cc2ccc(OCCCN3CCCCC3)cc2)C1=O
InChIInChI=1S/C25H37N3O5/c1-19-17-28(24(31)33-25(2,3)4)23(30)27(22(19)29)18-20-9-11-21(12-10-20)32-16-8-15-26-13-6-5-7-14-26/h9-12,19H,5-8,13-18H2,1-4H3
InChIKeyCWMKRWUSXMGLHZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate

tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate (PubChem CID 118987596) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate
PubChem CID118987596
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nametert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C(=O)N(Cc2ccc(OCCCN3CCCCC3)cc2)C1=O
InChIInChI=1S/C25H37N3O5/c1-19-17-28(24(31)33-25(2,3)4)23(30)27(22(19)29)18-20-9-11-21(12-10-20)32-16-8-15-26-13-6-5-7-14-26/h9-12,19H,5-8,13-18H2,1-4H3
InChIKeyCWMKRWUSXMGLHZ-UHFFFAOYSA-N
XLogP4.28
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate (CID 118987596) is tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)C(=O)N(Cc2ccc(OCCCN3CCCCC3)cc2)C1=O.
What is the InChIKey of tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate?
The InChIKey is CWMKRWUSXMGLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-19-17-28(24(31)33-25(2,3)4)23(30)27(22(19)29)18-20-9-11-21(12-10-20)32-16-8-15-26-13-6-5-7-14-26/h9-12,19H,5-8,13-18H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate?
tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 118987596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).