2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide

C15H20N3O2+ — CID 46914812

IUPAC2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)Cn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c1-13(11-19)16-15(20)10-18-8-7-17(12-18)9-14-5-3-2-4-6-14/h2-8,12-13,19H,9-11H2,1H3/p+1/t13-/m0/s1
InChIKeyRUZZWCFNMKNMSC-ZDUSSCGKSA-O
MW274.34 g/mol
LogP0.32
Rot. Bonds6

About 2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide

2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide (PubChem CID 46914812) has the molecular formula C15H20N3O2+ and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
PubChem CID46914812
Molecular FormulaC15H20N3O2+
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)Cn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c1-13(11-19)16-15(20)10-18-8-7-17(12-18)9-14-5-3-2-4-6-14/h2-8,12-13,19H,9-11H2,1H3/p+1/t13-/m0/s1
InChIKeyRUZZWCFNMKNMSC-ZDUSSCGKSA-O
XLogP0.32
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide (CID 46914812) is 2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide is C[C@@H](CO)NC(=O)Cn1cc[n+](Cc2ccccc2)c1.
What is the InChIKey of 2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is RUZZWCFNMKNMSC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H19N3O2/c1-13(11-19)16-15(20)10-18-8-7-17(12-18)9-14-5-3-2-4-6-14/h2-8,12-13,19H,9-11H2,1H3/p+1/t13-/m0/s1.
What are the key properties of 2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 274.34 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 46914812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).