1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride

C15H16ClN3O2 — CID 146051594

IUPAC1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride
SMILESNC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C15H15N3O2.ClH/c16-14(19)11-18-8-6-13(7-9-18)15(20)17-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H2-,16,17,19,20);1H
InChIKeyXAIVVULCHZCLDG-UHFFFAOYSA-N
MW305.77 g/mol
LogP-2.61
Rot. Bonds5

About 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride

1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride (PubChem CID 146051594) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride.

Molecular Properties

Compound Name1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride
PubChem CID146051594
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride
SMILESNC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C15H15N3O2.ClH/c16-14(19)11-18-8-6-13(7-9-18)15(20)17-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H2-,16,17,19,20);1H
InChIKeyXAIVVULCHZCLDG-UHFFFAOYSA-N
XLogP-2.61
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-benzylpyridine-4-carboxamide;hydrochloride
CID 110755427
N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
CID 171114767
N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide
CID 4233373
N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide
CID 126958323
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
N-benzyl-2-[4-(4-phenylbenzoyl)pyridin-1-ium-1-yl]acetamide
CID 4178019
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
4-(benzamidomethyl)benzoic acid
CID 10879683
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-[4-(benzamidomethyl)phenyl]acetic acid
CID 89464611
benzene;benzylurea;hydrazine
CID 68793593

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride?
The IUPAC name of 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride (CID 146051594) is 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride.
What is the SMILES notation for 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride?
The canonical SMILES for 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride is NC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1.[Cl-].
What is the InChIKey of 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride?
The InChIKey is XAIVVULCHZCLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2.ClH/c16-14(19)11-18-8-6-13(7-9-18)15(20)17-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H2-,16,17,19,20);1H.
What are the key properties of 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride?
1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride has a molecular weight of 305.77 g/mol, XLogP of -2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride is sourced from PubChem (CID 146051594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).