3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione

C12H20N2O3 — CID 114264768

IUPAC3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione
SMILESC=CCOC(C)CN1CCC(=O)NC(C)C1=O
InChIInChI=1S/C12H20N2O3/c1-4-7-17-9(2)8-14-6-5-11(15)13-10(3)12(14)16/h4,9-10H,1,5-8H2,2-3H3,(H,13,15)
InChIKeyGQMXCRAGXDTPSK-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.31
Rot. Bonds5

About 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione

3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione (PubChem CID 114264768) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione
PubChem CID114264768
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione
SMILESC=CCOC(C)CN1CCC(=O)NC(C)C1=O
InChIInChI=1S/C12H20N2O3/c1-4-7-17-9(2)8-14-6-5-11(15)13-10(3)12(14)16/h4,9-10H,1,5-8H2,2-3H3,(H,13,15)
InChIKeyGQMXCRAGXDTPSK-UHFFFAOYSA-N
XLogP0.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione (CID 114264768) is 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione is C=CCOC(C)CN1CCC(=O)NC(C)C1=O.
What is the InChIKey of 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione?
The InChIKey is GQMXCRAGXDTPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-7-17-9(2)8-14-6-5-11(15)13-10(3)12(14)16/h4,9-10H,1,5-8H2,2-3H3,(H,13,15).
What are the key properties of 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione?
3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione has a molecular weight of 240.30 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114264768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).