1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C15H20N2O3 — CID 64956406

IUPAC1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCCOc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C15H20N2O3/c1-4-20-12-7-5-11(6-8-12)17-10-9-13(18)16-15(2,3)14(17)19/h5-8H,4,9-10H2,1-3H3,(H,16,18)
InChIKeyZWENTTDAQGZCPG-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.72
Rot. Bonds3

About 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64956406) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64956406
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCCOc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C15H20N2O3/c1-4-20-12-7-5-11(6-8-12)17-10-9-13(18)16-15(2,3)14(17)19/h5-8H,4,9-10H2,1-3H3,(H,16,18)
InChIKeyZWENTTDAQGZCPG-UHFFFAOYSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 64956406) is 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is CCOc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is ZWENTTDAQGZCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-20-12-7-5-11(6-8-12)17-10-9-13(18)16-15(2,3)14(17)19/h5-8H,4,9-10H2,1-3H3,(H,16,18).
What are the key properties of 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 276.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64956406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).