methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride

C21H19ClN2O3 — CID 2851263

IUPACmethyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride
SMILESCOC(=O)c1ccc(NC(=O)c2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C21H18N2O3.ClH/c1-26-21(25)18-7-9-19(10-8-18)22-20(24)17-11-13-23(14-12-17)15-16-5-3-2-4-6-16;/h2-14H,15H2,1H3;1H
InChIKeyDXCSRGRTJZBAED-UHFFFAOYSA-N
MW382.85 g/mol
LogP0.07
Rot. Bonds5

About methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride

methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride (PubChem CID 2851263) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride.

Molecular Properties

Compound Namemethyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride
PubChem CID2851263
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Namemethyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride
SMILESCOC(=O)c1ccc(NC(=O)c2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C21H18N2O3.ClH/c1-26-21(25)18-7-9-19(10-8-18)22-20(24)17-11-13-23(14-12-17)15-16-5-3-2-4-6-16;/h2-14H,15H2,1H3;1H
InChIKeyDXCSRGRTJZBAED-UHFFFAOYSA-N
XLogP0.07
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 50.07
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 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride?
The IUPAC name of methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride (CID 2851263) is methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride.
What is the SMILES notation for methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride?
The canonical SMILES for methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride is COC(=O)c1ccc(NC(=O)c2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-].
What is the InChIKey of methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride?
The InChIKey is DXCSRGRTJZBAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3.ClH/c1-26-21(25)18-7-9-19(10-8-18)22-20(24)17-11-13-23(14-12-17)15-16-5-3-2-4-6-16;/h2-14H,15H2,1H3;1H.
What are the key properties of methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride?
methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride has a molecular weight of 382.85 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-benzylpyridin-1-ium-4-carbonyl)amino]benzoate chloride is sourced from PubChem (CID 2851263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).