6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione

C10H18N2O2 — CID 11971390

IUPAC6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione
SMILESCCC1(C(C)C)C(=O)NCCNC1=O
InChIInChI=1S/C10H18N2O2/c1-4-10(7(2)3)8(13)11-5-6-12-9(10)14/h7H,4-6H2,1-3H3,(H,11,13)(H,12,14)
InChIKeyIVEIQWAXGDQALJ-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.28
Rot. Bonds2

About 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione

6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione (PubChem CID 11971390) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione.

Molecular Properties

Compound Name6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione
PubChem CID11971390
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione
SMILESCCC1(C(C)C)C(=O)NCCNC1=O
InChIInChI=1S/C10H18N2O2/c1-4-10(7(2)3)8(13)11-5-6-12-9(10)14/h7H,4-6H2,1-3H3,(H,11,13)(H,12,14)
InChIKeyIVEIQWAXGDQALJ-UHFFFAOYSA-N
XLogP0.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-1,4-Diazepine-5,7(2H,6H)-dione, dihydro-6,6-diethyl-
CID 281607
2-(Aminomethyl)-2-ethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 91659886
6-Ethyl-1,4-diazepane-5,7-dione
CID 281606
6,6-Diethyl-2,2-dimethyl-1,4-diazepane-5,7-dione
CID 547359
1-(1,4-Diazepan-1-YL)-2-ethylbutan-1-one
CID 20120791
2,7-Dimethyl-2,7-di(propan-2-yl)-1,4-diazepan-5-one
CID 21525157
1-(4,4-Dimethylpentyl)-1,4-diazepan-5-one
CID 57979608
(2S)-N-(3-amino-3-oxopropyl)-3,3-dimethyl-2-propan-2-ylbutanamide
CID 57989575
N-[2-[(3,3-dimethyl-2-propan-2-ylbutanoyl)amino]ethyl]cyclopropanecarboxamide
CID 58124607
1-(1,4-Diazepan-1-yl)-2-ethyl-2-methylbutan-1-one
CID 70849642
N-(3-amino-3-oxopropyl)-3,3-dimethyl-2-propan-2-ylbutanamide
CID 76698140
(2S)-N-(2-amino-2-oxoethyl)-2-ethyl-3,3-dimethylbutanamide
CID 89289804

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione?
The IUPAC name of 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione (CID 11971390) is 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione.
What is the SMILES notation for 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione?
The canonical SMILES for 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione is CCC1(C(C)C)C(=O)NCCNC1=O.
What is the InChIKey of 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione?
The InChIKey is IVEIQWAXGDQALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-4-10(7(2)3)8(13)11-5-6-12-9(10)14/h7H,4-6H2,1-3H3,(H,11,13)(H,12,14).
What are the key properties of 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione?
6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione has a molecular weight of 198.27 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-propan-2-yl-1,4-diazepane-5,7-dione is sourced from PubChem (CID 11971390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).