2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide

C15H18N3O+ — CID 1415081

IUPAC2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
SMILESCc1ccc(-c2c[n+](CC(N)=O)c3n2CCC3)cc1
InChIInChI=1S/C15H17N3O/c1-11-4-6-12(7-5-11)13-9-17(10-14(16)19)15-3-2-8-18(13)15/h4-7,9H,2-3,8,10H2,1H3,(H-,16,19)/p+1
InChIKeySDPJFHQBSLOWOV-UHFFFAOYSA-O
MW256.33 g/mol
LogP1.18
Rot. Bonds3

About 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide

2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide (PubChem CID 1415081) has the molecular formula C15H18N3O+ and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
PubChem CID1415081
Molecular FormulaC15H18N3O+
Molecular Weight256.33 g/mol
Exact Mass256.14
IUPAC Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
SMILESCc1ccc(-c2c[n+](CC(N)=O)c3n2CCC3)cc1
InChIInChI=1S/C15H17N3O/c1-11-4-6-12(7-5-11)13-9-17(10-14(16)19)15-3-2-8-18(13)15/h4-7,9H,2-3,8,10H2,1H3,(H-,16,19)/p+1
InChIKeySDPJFHQBSLOWOV-UHFFFAOYSA-O
XLogP1.18
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
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 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide (CID 1415081) is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide is Cc1ccc(-c2c[n+](CC(N)=O)c3n2CCC3)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?
The InChIKey is SDPJFHQBSLOWOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O/c1-11-4-6-12(7-5-11)13-9-17(10-14(16)19)15-3-2-8-18(13)15/h4-7,9H,2-3,8,10H2,1H3,(H-,16,19)/p+1.
What are the key properties of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide has a molecular weight of 256.33 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide is sourced from PubChem (CID 1415081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).