3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione

C12H21N3O2 — CID 43636514

IUPAC3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(N2CCCNCC2)C1=O
InChIInChI=1S/C12H21N3O2/c1-2-6-15-11(16)9-10(12(15)17)14-7-3-4-13-5-8-14/h10,13H,2-9H2,1H3
InChIKeyZOWMRSFOBSJTPJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.18
Rot. Bonds3

About 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione

3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione (PubChem CID 43636514) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione
PubChem CID43636514
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(N2CCCNCC2)C1=O
InChIInChI=1S/C12H21N3O2/c1-2-6-15-11(16)9-10(12(15)17)14-7-3-4-13-5-8-14/h10,13H,2-9H2,1H3
InChIKeyZOWMRSFOBSJTPJ-UHFFFAOYSA-N
XLogP-0.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione
CID 43635976
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxo-3-piperazin-1-ylpyrrolidin-1-yl)butanoate;propane
CID 144622419
(3R)-1-ethyl-3-[4-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1221385
3-piperazin-1-yl-1-propylpyrrolidin-2-one
CID 82470862
3-(4-benzylpiperazin-1-yl)-1-propylpyrrolidine-2,5-dione
CID 2987252
3-piperazin-1-yl-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636511
1-(2,5-dioxo-1-propylpyrrolidin-3-yl)piperidine-2-carboxylic acid
CID 43638751
(3R)-3-(4-benzylpiperazin-1-yl)-1-butylpyrrolidine-2,5-dione
CID 30635283
3-piperazin-1-yl-1-(2-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 54773621
3-methyl-1-propylpyrrolidine-2,5-dione;nonane
CID 163913553
5-propyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 75146557
4-methyl-1,4-diazocan-5-one
CID 117015312

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione (CID 43636514) is 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(N2CCCNCC2)C1=O.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione?
The InChIKey is ZOWMRSFOBSJTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-2-6-15-11(16)9-10(12(15)17)14-7-3-4-13-5-8-14/h10,13H,2-9H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione?
3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione has a molecular weight of 239.32 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 43636514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).