1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione

C12H22N2O3 — CID 64883186

IUPAC1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione
SMILESCCCCOCCN1C(=O)CNC(=O)CC1C
InChIInChI=1S/C12H22N2O3/c1-3-4-6-17-7-5-14-10(2)8-11(15)13-9-12(14)16/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyUZYCONOKQIKLRB-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.54
Rot. Bonds6

About 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione

1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione (PubChem CID 64883186) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione
PubChem CID64883186
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione
SMILESCCCCOCCN1C(=O)CNC(=O)CC1C
InChIInChI=1S/C12H22N2O3/c1-3-4-6-17-7-5-14-10(2)8-11(15)13-9-12(14)16/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyUZYCONOKQIKLRB-UHFFFAOYSA-N
XLogP0.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.54
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 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione (CID 64883186) is 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione is CCCCOCCN1C(=O)CNC(=O)CC1C.
What is the InChIKey of 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione?
The InChIKey is UZYCONOKQIKLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-4-6-17-7-5-14-10(2)8-11(15)13-9-12(14)16/h10H,3-9H2,1-2H3,(H,13,15).
What are the key properties of 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione?
1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione has a molecular weight of 242.32 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).