2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C20H22ClN3O — CID 5307876

About 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 5307876) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
• PubChem CID: 5307876
• Molecular Formula: C20H22ClN3O
• Molecular Weight: 355.87 g/mol
• Exact Mass: 355.15
• IUPAC Name: 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
• SMILES: CN(C)c1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1
• InChI: InChI=1S/C20H22ClN3O/c1-22(2)16-9-5-14(6-10-16)19-23-13-3-4-18(23)20(25)24(19)17-11-7-15(21)8-12-17/h5-12,18-19H,3-4,13H2,1-2H3
• InChIKey: WHROPULETMQIIT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.87
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?

The IUPAC name of 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 5307876) is 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

What is the SMILES notation for 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?

The canonical SMILES for 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is CN(C)c1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?

The InChIKey is WHROPULETMQIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-22(2)16-9-5-14(6-10-16)19-23-13-3-4-18(23)20(25)24(19)17-11-7-15(21)8-12-17/h5-12,18-19H,3-4,13H2,1-2H3.

What are the key properties of 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?

2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 355.87 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 5307876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).