3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione

C14H24N2O2 — CID 114014219

IUPAC3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(CC=C(C)C)C1=O
InChIInChI=1S/C14H24N2O2/c1-6-14(5)13(18)16(8-7-10(2)3)11(4)9-12(17)15-14/h7,11H,6,8-9H2,1-5H3,(H,15,17)
InChIKeyGNPMNOFVWMLZBP-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.86
Rot. Bonds3

About 3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione

3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione (PubChem CID 114014219) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione
PubChem CID114014219
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(CC=C(C)C)C1=O
InChIInChI=1S/C14H24N2O2/c1-6-14(5)13(18)16(8-7-10(2)3)11(4)9-12(17)15-14/h7,11H,6,8-9H2,1-5H3,(H,15,17)
InChIKeyGNPMNOFVWMLZBP-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione (CID 114014219) is 3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CC(C)N(CC=C(C)C)C1=O.
What is the InChIKey of 3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione?
The InChIKey is GNPMNOFVWMLZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-6-14(5)13(18)16(8-7-10(2)3)11(4)9-12(17)15-14/h7,11H,6,8-9H2,1-5H3,(H,15,17).
What are the key properties of 3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione?
3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione has a molecular weight of 252.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114014219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).