3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione

C13H23N3O2 — CID 593550

IUPAC3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione
SMILESCCC1(CC)C(=O)N=C(N(C)C)C(C)(C)NC1=O
InChIInChI=1S/C13H23N3O2/c1-7-13(8-2)10(17)14-9(16(5)6)12(3,4)15-11(13)18/h7-8H2,1-6H3,(H,15,18)
InChIKeyGCJXTDVYPFARBC-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.19
Rot. Bonds2

About 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione

3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione (PubChem CID 593550) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione.

Molecular Properties

Compound Name3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione
PubChem CID593550
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione
SMILESCCC1(CC)C(=O)N=C(N(C)C)C(C)(C)NC1=O
InChIInChI=1S/C13H23N3O2/c1-7-13(8-2)10(17)14-9(16(5)6)12(3,4)15-11(13)18/h7-8H2,1-6H3,(H,15,18)
InChIKeyGCJXTDVYPFARBC-UHFFFAOYSA-N
XLogP1.19
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-2,2-dimethyl-6,6-di(propan-2-yl)-1H-1,4-diazepine-5,7-dione
CID 12463391
2-(3-aminopentan-3-yl)-5-ethyl-1H-pyrimidine-4,6-dione
CID 76998321
5,5-diethyl-2-(2-piperazin-1-ylpropan-2-yl)-1H-pyrimidine-4,6-dione
CID 79488035
2-(2-aminobutan-2-yl)-5,5-diethyl-1H-pyrimidine-4,6-dione
CID 79501873
6-(3-Aminopentan-3-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione
CID 79502497
2-(3-aminopentan-3-yl)-5,5-diethyl-1H-pyrimidine-4,6-dione
CID 79502630
2-(3-aminopentan-3-yl)-5,5-dimethyl-1H-pyrimidine-4,6-dione
CID 79502754
2-(2-aminopropan-2-yl)-5,5-diethyl-1H-pyrimidine-4,6-dione
CID 79502908

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione?
The IUPAC name of 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione (CID 593550) is 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione.
What is the SMILES notation for 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione?
The canonical SMILES for 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione is CCC1(CC)C(=O)N=C(N(C)C)C(C)(C)NC1=O.
What is the InChIKey of 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione?
The InChIKey is GCJXTDVYPFARBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-7-13(8-2)10(17)14-9(16(5)6)12(3,4)15-11(13)18/h7-8H2,1-6H3,(H,15,18).
What are the key properties of 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione?
3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione has a molecular weight of 253.35 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-6,6-diethyl-2,2-dimethyl-1H-1,4-diazepine-5,7-dione is sourced from PubChem (CID 593550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).