N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride

C23H24ClN3O3 — CID 171114767

IUPACN-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
SMILESCCOc1ccc(NC(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C23H23N3O3.ClH/c1-2-29-21-10-8-20(9-11-21)25-22(27)17-26-14-12-19(13-15-26)23(28)24-16-18-6-4-3-5-7-18;/h3-15H,2,16-17H2,1H3,(H-,24,25,27,28);1H
InChIKeyPYDZWWWCIHYBIE-UHFFFAOYSA-N
MW425.92 g/mol
LogP-0.05
Rot. Bonds8

About N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride

N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride (PubChem CID 171114767) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride.

Molecular Properties

Compound NameN-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
PubChem CID171114767
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC NameN-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
SMILESCCOc1ccc(NC(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C23H23N3O3.ClH/c1-2-29-21-10-8-20(9-11-21)25-22(27)17-26-14-12-19(13-15-26)23(28)24-16-18-6-4-3-5-7-18;/h3-15H,2,16-17H2,1H3,(H-,24,25,27,28);1H
InChIKeyPYDZWWWCIHYBIE-UHFFFAOYSA-N
XLogP-0.05
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 5-0.05
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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Related Compounds

1-N-benzyl-4-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109046738
N-benzyl-4-[[2-(4-ethoxyanilino)acetyl]amino]benzamide
CID 54810964
N-(4-ethoxyphenyl)-4-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzamide
CID 8856674
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 3165617
N-benzyl-4-[[2-(4-methylphenoxy)acetyl]amino]benzamide
CID 28639871
N-benzyl-4-[(4-propoxybenzoyl)amino]benzamide
CID 28639944
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
N-benzyl-4-[[2-(4-phenylphenoxy)acetyl]amino]benzamide
CID 28639925
4-N-(4-ethoxyphenyl)-1-N-[(4-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046981
N-(4-ethoxyphenyl)-4-[3-[(2-phenylacetyl)amino]propanoylamino]benzamide
CID 55486447
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride
CID 146051594

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride?
The IUPAC name of N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride (CID 171114767) is N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride.
What is the SMILES notation for N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride?
The canonical SMILES for N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride is CCOc1ccc(NC(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc1.[Cl-].
What is the InChIKey of N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride?
The InChIKey is PYDZWWWCIHYBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3.ClH/c1-2-29-21-10-8-20(9-11-21)25-22(27)17-26-14-12-19(13-15-26)23(28)24-16-18-6-4-3-5-7-18;/h3-15H,2,16-17H2,1H3,(H-,24,25,27,28);1H.
What are the key properties of N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride?
N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride has a molecular weight of 425.92 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride is sourced from PubChem (CID 171114767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).