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

C17H22N2O2 — CID 114513402

IUPAC2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCc1ccc(C(N)CN2C(=O)C3CCCC3C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-2-11-6-8-12(9-7-11)15(18)10-19-16(20)13-4-3-5-14(13)17(19)21/h6-9,13-15H,2-5,10,18H2,1H3
InChIKeyPVNNUKHACVVTJG-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.03
Rot. Bonds4

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

2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513402) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513402
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCc1ccc(C(N)CN2C(=O)C3CCCC3C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-2-11-6-8-12(9-7-11)15(18)10-19-16(20)13-4-3-5-14(13)17(19)21/h6-9,13-15H,2-5,10,18H2,1H3
InChIKeyPVNNUKHACVVTJG-UHFFFAOYSA-N
XLogP2.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.03
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 2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513402) is 2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCc1ccc(C(N)CN2C(=O)C3CCCC3C2=O)cc1.
What is the InChIKey of 2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is PVNNUKHACVVTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-11-6-8-12(9-7-11)15(18)10-19-16(20)13-4-3-5-14(13)17(19)21/h6-9,13-15H,2-5,10,18H2,1H3.
What are the key properties of 2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 286.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(4-ethylphenyl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).