3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione

C15H28N2O3 — CID 106459146

IUPAC3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione
SMILESCCCOCCN1C(=O)C(C(C)CC)NC(=O)CC1C
InChIInChI=1S/C15H28N2O3/c1-5-8-20-9-7-17-12(4)10-13(18)16-14(15(17)19)11(3)6-2/h11-12,14H,5-10H2,1-4H3,(H,16,18)
InChIKeyVEYGFMYNFZHFSY-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.56
Rot. Bonds7

About 3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione

3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione (PubChem CID 106459146) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione
PubChem CID106459146
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione
SMILESCCCOCCN1C(=O)C(C(C)CC)NC(=O)CC1C
InChIInChI=1S/C15H28N2O3/c1-5-8-20-9-7-17-12(4)10-13(18)16-14(15(17)19)11(3)6-2/h11-12,14H,5-10H2,1-4H3,(H,16,18)
InChIKeyVEYGFMYNFZHFSY-UHFFFAOYSA-N
XLogP1.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione (CID 106459146) is 3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione is CCCOCCN1C(=O)C(C(C)CC)NC(=O)CC1C.
What is the InChIKey of 3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione?
The InChIKey is VEYGFMYNFZHFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-5-8-20-9-7-17-12(4)10-13(18)16-14(15(17)19)11(3)6-2/h11-12,14H,5-10H2,1-4H3,(H,16,18).
What are the key properties of 3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione has a molecular weight of 284.40 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106459146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).