7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one

C16H22N2O — CID 21398404

IUPAC7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one
SMILESCC(C)(C)c1ccc(C23CCC(=O)N2CCN3)cc1
InChIInChI=1S/C16H22N2O/c1-15(2,3)12-4-6-13(7-5-12)16-9-8-14(19)18(16)11-10-17-16/h4-7,17H,8-11H2,1-3H3
InChIKeyZLHSPBKRIWGNCL-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.36
Rot. Bonds1

About 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one

7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one (PubChem CID 21398404) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one.

Molecular Properties

Compound Name7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one
PubChem CID21398404
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one
SMILESCC(C)(C)c1ccc(C23CCC(=O)N2CCN3)cc1
InChIInChI=1S/C16H22N2O/c1-15(2,3)12-4-6-13(7-5-12)16-9-8-14(19)18(16)11-10-17-16/h4-7,17H,8-11H2,1-3H3
InChIKeyZLHSPBKRIWGNCL-UHFFFAOYSA-N
XLogP2.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one?
The IUPAC name of 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one (CID 21398404) is 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one.
What is the SMILES notation for 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one?
The canonical SMILES for 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one is CC(C)(C)c1ccc(C23CCC(=O)N2CCN3)cc1.
What is the InChIKey of 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one?
The InChIKey is ZLHSPBKRIWGNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-15(2,3)12-4-6-13(7-5-12)16-9-8-14(19)18(16)11-10-17-16/h4-7,17H,8-11H2,1-3H3.
What are the key properties of 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one?
7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one has a molecular weight of 258.37 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one is sourced from PubChem (CID 21398404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).