3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione

C14H26N2O3 — CID 64967515

IUPAC3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
SMILESCOCCCCN1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C14H26N2O3/c1-14(2,3)12-13(18)16(8-5-6-10-19-4)9-7-11(17)15-12/h12H,5-10H2,1-4H3,(H,15,17)
InChIKeyMMJHREJIWBSNLF-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.18
Rot. Bonds5

About 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione

3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione (PubChem CID 64967515) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
PubChem CID64967515
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
SMILESCOCCCCN1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C14H26N2O3/c1-14(2,3)12-13(18)16(8-5-6-10-19-4)9-7-11(17)15-12/h12H,5-10H2,1-4H3,(H,15,17)
InChIKeyMMJHREJIWBSNLF-UHFFFAOYSA-N
XLogP1.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione
CID 115522542
3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione
CID 114160159
3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
CID 64883620
3-tert-butyl-1-[2-(2-methoxyethoxy)ethyl]piperazine-2,5-dione
CID 64880764
1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64967329
1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64884105
3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione
CID 103465431
3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione
CID 64882259
3-cyclohexyl-1-(3-methoxypropyl)-1,4-diazepane-2,5-dione
CID 64882470
3-tert-butyl-1-nonylpiperazine-2,5-dione
CID 64880756
3-tert-butyl-1-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 64968984
1-(4-methoxybutyl)piperidine-2,4-dione
CID 79517353

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione (CID 64967515) is 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione is COCCCCN1CCC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione?
The InChIKey is MMJHREJIWBSNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-14(2,3)12-13(18)16(8-5-6-10-19-4)9-7-11(17)15-12/h12H,5-10H2,1-4H3,(H,15,17).
What are the key properties of 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione has a molecular weight of 270.37 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64967515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).