N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide

C23H26N3O+ — CID 2004680

IUPACN-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccccc1
InChIInChI=1S/C23H26N3O/c1-18(2)26(20-12-7-4-8-13-20)23(27)17-24-16-21(19-10-5-3-6-11-19)25-15-9-14-22(24)25/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3/q+1
InChIKeyGUSLWRJPRXSKGR-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.83
Rot. Bonds5

About N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide

N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide (PubChem CID 2004680) has the molecular formula C23H26N3O+ and a molecular weight of 360.48 g/mol. Its IUPAC name is N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide
PubChem CID2004680
Molecular FormulaC23H26N3O+
Molecular Weight360.48 g/mol
Exact Mass360.21
IUPAC NameN-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccccc1
InChIInChI=1S/C23H26N3O/c1-18(2)26(20-12-7-4-8-13-20)23(27)17-24-16-21(19-10-5-3-6-11-19)25-15-9-14-22(24)25/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3/q+1
InChIKeyGUSLWRJPRXSKGR-UHFFFAOYSA-N
XLogP3.83
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide?
The IUPAC name of N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide (CID 2004680) is N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide?
The canonical SMILES for N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide is CC(C)N(C(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccccc1.
What is the InChIKey of N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide?
The InChIKey is GUSLWRJPRXSKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O/c1-18(2)26(20-12-7-4-8-13-20)23(27)17-24-16-21(19-10-5-3-6-11-19)25-15-9-14-22(24)25/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3/q+1.
What are the key properties of N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide?
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide has a molecular weight of 360.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 2004680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).