5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C16H28N2O2 — CID 114513447

IUPAC5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCNC(CN1C(=O)C2CC(CC)CC2C1=O)C(C)C
InChIInChI=1S/C16H28N2O2/c1-5-11-7-12-13(8-11)16(20)18(15(12)19)9-14(10(3)4)17-6-2/h10-14,17H,5-9H2,1-4H3
InChIKeyPJTTVNXGZDDCDG-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.04
Rot. Bonds6

About 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513447) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513447
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCNC(CN1C(=O)C2CC(CC)CC2C1=O)C(C)C
InChIInChI=1S/C16H28N2O2/c1-5-11-7-12-13(8-11)16(20)18(15(12)19)9-14(10(3)4)17-6-2/h10-14,17H,5-9H2,1-4H3
InChIKeyPJTTVNXGZDDCDG-UHFFFAOYSA-N
XLogP2.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513447) is 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCNC(CN1C(=O)C2CC(CC)CC2C1=O)C(C)C.
What is the InChIKey of 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is PJTTVNXGZDDCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-5-11-7-12-13(8-11)16(20)18(15(12)19)9-14(10(3)4)17-6-2/h10-14,17H,5-9H2,1-4H3.
What are the key properties of 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 280.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).