N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride

C13H17ClN3O2+ — CID 126958505

IUPACN-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride
SMILESCOc1cccc(NC(=O)Cn2cc[n+](C)c2)c1.Cl
InChIInChI=1S/C13H15N3O2.ClH/c1-15-6-7-16(10-15)9-13(17)14-11-4-3-5-12(8-11)18-2;/h3-8,10H,9H2,1-2H3;1H/p+1
InChIKeySJPZEYYUOWQCAJ-UHFFFAOYSA-O
MW282.75 g/mol
LogP1.38
Rot. Bonds4

About N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride

N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride (PubChem CID 126958505) has the molecular formula C13H17ClN3O2+ and a molecular weight of 282.75 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride
PubChem CID126958505
Molecular FormulaC13H17ClN3O2+
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride
SMILESCOc1cccc(NC(=O)Cn2cc[n+](C)c2)c1.Cl
InChIInChI=1S/C13H15N3O2.ClH/c1-15-6-7-16(10-15)9-13(17)14-11-4-3-5-12(8-11)18-2;/h3-8,10H,9H2,1-2H3;1H/p+1
InChIKeySJPZEYYUOWQCAJ-UHFFFAOYSA-O
XLogP1.38
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 51.38
H-Bond Donors ≤ 51
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 N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride?
The IUPAC name of N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride (CID 126958505) is N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride is COc1cccc(NC(=O)Cn2cc[n+](C)c2)c1.Cl.
What is the InChIKey of N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride?
The InChIKey is SJPZEYYUOWQCAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N3O2.ClH/c1-15-6-7-16(10-15)9-13(17)14-11-4-3-5-12(8-11)18-2;/h3-8,10H,9H2,1-2H3;1H/p+1.
What are the key properties of N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride?
N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride has a molecular weight of 282.75 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 126958505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).