3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C12H20N2O2 — CID 103549466

IUPAC3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCNCCCN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C12H20N2O2/c1-2-13-6-3-7-14-11(15)9-4-5-10(8-9)12(14)16/h9-10,13H,2-8H2,1H3
InChIKeyQKBYEWGMAUPLKE-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.77
Rot. Bonds5

About 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103549466) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103549466
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCNCCCN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C12H20N2O2/c1-2-13-6-3-7-14-11(15)9-4-5-10(8-9)12(14)16/h9-10,13H,2-8H2,1H3
InChIKeyQKBYEWGMAUPLKE-UHFFFAOYSA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(ethylamino)propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181533
3-(3-aminopropyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549474
3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551378
3-[2-(ethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690186
3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552413
3-(2-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549504
1-[3-(ethylamino)propyl]-4-propylpiperazine-2,5-dione
CID 79936044
4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid
CID 103551492
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
N-ethyl-3-(4-phenylpiperidin-1-yl)propan-1-amine
CID 21051144
1-[3-(ethylamino)propyl]indole-2,3-dione
CID 61387334
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 91474056

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103549466) is 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione is CCNCCCN1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is QKBYEWGMAUPLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-13-6-3-7-14-11(15)9-4-5-10(8-9)12(14)16/h9-10,13H,2-8H2,1H3.
What are the key properties of 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 224.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103549466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).