3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione

C16H22N2O2 — CID 64959856

IUPAC3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2cccc(C(C)C)c2)C1=O
InChIInChI=1S/C16H22N2O2/c1-4-14-16(20)18(9-8-15(19)17-14)13-7-5-6-12(10-13)11(2)3/h5-7,10-11,14H,4,8-9H2,1-3H3,(H,17,19)
InChIKeyOXCDNUSVYXXPJO-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.44
Rot. Bonds3

About 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione

3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64959856) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64959856
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2cccc(C(C)C)c2)C1=O
InChIInChI=1S/C16H22N2O2/c1-4-14-16(20)18(9-8-15(19)17-14)13-7-5-6-12(10-13)11(2)3/h5-7,10-11,14H,4,8-9H2,1-3H3,(H,17,19)
InChIKeyOXCDNUSVYXXPJO-UHFFFAOYSA-N
XLogP2.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione (CID 64959856) is 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(c2cccc(C(C)C)c2)C1=O.
What is the InChIKey of 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is OXCDNUSVYXXPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-14-16(20)18(9-8-15(19)17-14)13-7-5-6-12(10-13)11(2)3/h5-7,10-11,14H,4,8-9H2,1-3H3,(H,17,19).
What are the key properties of 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).