3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione

C15H28N2O3 — CID 64884577

IUPAC3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCC(C)CCOCCN1C(=O)C(C)(C)NC(=O)CC1C
InChIInChI=1S/C15H28N2O3/c1-11(2)6-8-20-9-7-17-12(3)10-13(18)16-15(4,5)14(17)19/h11-12H,6-10H2,1-5H3,(H,16,18)
InChIKeyPBMYFDFGPYRVHM-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.56
Rot. Bonds6

About 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione

3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64884577) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64884577
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCC(C)CCOCCN1C(=O)C(C)(C)NC(=O)CC1C
InChIInChI=1S/C15H28N2O3/c1-11(2)6-8-20-9-7-17-12(3)10-13(18)16-15(4,5)14(17)19/h11-12H,6-10H2,1-5H3,(H,16,18)
InChIKeyPBMYFDFGPYRVHM-UHFFFAOYSA-N
XLogP1.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione (CID 64884577) is 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione is CC(C)CCOCCN1C(=O)C(C)(C)NC(=O)CC1C.
What is the InChIKey of 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is PBMYFDFGPYRVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-11(2)6-8-20-9-7-17-12(3)10-13(18)16-15(4,5)14(17)19/h11-12H,6-10H2,1-5H3,(H,16,18).
What are the key properties of 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione?
3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 284.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).