N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride

C15H16ClN3O2 — CID 126475802

IUPACN-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cccc(/C=N/O)c1)NCc1ccccc1.[Cl-]
InChIInChI=1S/C15H15N3O2.ClH/c19-15(16-9-13-5-2-1-3-6-13)12-18-8-4-7-14(11-18)10-17-20;/h1-8,10-11H,9,12H2,(H-,16,19,20);1H/b17-10+;
InChIKeyWSLAUXOXHDBBMK-LZMXEPDESA-N
MW305.77 g/mol
LogP-1.90
Rot. Bonds5

About N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride

N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride (PubChem CID 126475802) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride
PubChem CID126475802
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC NameN-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cccc(/C=N/O)c1)NCc1ccccc1.[Cl-]
InChIInChI=1S/C15H15N3O2.ClH/c19-15(16-9-13-5-2-1-3-6-13)12-18-8-4-7-14(11-18)10-17-20;/h1-8,10-11H,9,12H2,(H-,16,19,20);1H/b17-10+;
InChIKeyWSLAUXOXHDBBMK-LZMXEPDESA-N
XLogP-1.90
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide
CID 135887774
2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride
CID 126475818
N-benzyl-2-[4-(4-phenylbenzoyl)pyridin-1-ium-1-yl]acetamide
CID 4178019
N-benzyl-N'-[(E)-benzylideneamino]hexanediamide
CID 56689025
N-benzyl-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 57365590
N-(2-phenylethyl)-2-pyridin-1-ium-1-ylacetamide
CID 13133471
2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride
CID 135896181
1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
CID 10366261
(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate
CID 46229959
N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide
CID 135472728
2-(benzylamino)-2-oxoethanediazonium
CID 89061695
6-(benzylamino)-6-oxohexanoic acid
CID 43529432

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride (CID 126475802) is N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride is O=C(C[n+]1cccc(/C=N/O)c1)NCc1ccccc1.[Cl-].
What is the InChIKey of N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride?
The InChIKey is WSLAUXOXHDBBMK-LZMXEPDESA-N. The full InChI is InChI=1S/C15H15N3O2.ClH/c19-15(16-9-13-5-2-1-3-6-13)12-18-8-4-7-14(11-18)10-17-20;/h1-8,10-11H,9,12H2,(H-,16,19,20);1H/b17-10+;.
What are the key properties of N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride?
N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride has a molecular weight of 305.77 g/mol, XLogP of -1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 126475802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).