3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione

C16H21N3O2 — CID 103983515

IUPAC3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C1CCNCc2ccccc21
InChIInChI=1S/C16H21N3O2/c1-2-13-16(21)18-15(20)10-19(13)14-7-8-17-9-11-5-3-4-6-12(11)14/h3-6,13-14,17H,2,7-10H2,1H3,(H,18,20,21)
InChIKeyUFLRHMROCMFPEV-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.96
Rot. Bonds2

About 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione

3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione (PubChem CID 103983515) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione
PubChem CID103983515
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C1CCNCc2ccccc21
InChIInChI=1S/C16H21N3O2/c1-2-13-16(21)18-15(20)10-19(13)14-7-8-17-9-11-5-3-4-6-12(11)14/h3-6,13-14,17H,2,7-10H2,1H3,(H,18,20,21)
InChIKeyUFLRHMROCMFPEV-UHFFFAOYSA-N
XLogP0.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethyl-5-methylpyrrolidin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 103983588
N,N-diethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)pyrrolidin-3-amine
CID 103983445
[1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperidin-4-yl]methanol
CID 103983164
5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 103983221
5-[(dimethylamino)methyl]-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)pyrrolidin-3-ol
CID 103983507
1-[4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)-1,4-diazepan-1-yl]ethanone
CID 103983370
4-(2,3-dihydro-1H-indene-2-carbonyl)-3-ethylpiperazine-2,6-dione
CID 106893244
3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)piperidine-2,6-dione
CID 103982382
5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 113361696
3,3-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)morpholine
CID 103983272
4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione
CID 66067610
3-ethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2,5-dione
CID 64968921

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione (CID 103983515) is 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C1CCNCc2ccccc21.
What is the InChIKey of 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione?
The InChIKey is UFLRHMROCMFPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-13-16(21)18-15(20)10-19(13)14-7-8-17-9-11-5-3-4-6-12(11)14/h3-6,13-14,17H,2,7-10H2,1H3,(H,18,20,21).
What are the key properties of 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione?
3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione has a molecular weight of 287.36 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperazine-2,6-dione is sourced from PubChem (CID 103983515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).