methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate

C21H19N2O3+ — CID 177460817

IUPACmethyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1cccc[n+]1NC(=O)c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-26-21(25)19-13-6-5-11-17(19)15-18-12-7-8-14-23(18)22-20(24)16-9-3-2-4-10-16/h2-14H,15H2,1H3/p+1
InChIKeyVTOVVTNLLFYPLQ-UHFFFAOYSA-O
MW347.39 g/mol
LogP2.74
Rot. Bonds5

About methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate

methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate (PubChem CID 177460817) has the molecular formula C21H19N2O3+ and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate
PubChem CID177460817
Molecular FormulaC21H19N2O3+
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Namemethyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1cccc[n+]1NC(=O)c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-26-21(25)19-13-6-5-11-17(19)15-18-12-7-8-14-23(18)22-20(24)16-9-3-2-4-10-16/h2-14H,15H2,1H3/p+1
InChIKeyVTOVVTNLLFYPLQ-UHFFFAOYSA-O
XLogP2.74
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.74
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 methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate (CID 177460817) is methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate is COC(=O)c1ccccc1Cc1cccc[n+]1NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate?
The InChIKey is VTOVVTNLLFYPLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N2O3/c1-26-21(25)19-13-6-5-11-17(19)15-18-12-7-8-14-23(18)22-20(24)16-9-3-2-4-10-16/h2-14H,15H2,1H3/p+1.
What are the key properties of methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate?
methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate has a molecular weight of 347.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzamidopyridin-1-ium-2-yl)methyl]benzoate is sourced from PubChem (CID 177460817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).