N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide

C22H22N3O2+ — CID 135472728

IUPACN,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide
SMILESO=C(C[n+]1ccc(/C=N/O)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H21N3O2/c26-22(18-24-13-11-19(12-14-24)15-23-27)25(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-15H,16-18H2/p+1
InChIKeyAPXNXSVJZCIRGF-UHFFFAOYSA-O
MW360.44 g/mol
LogP3.01
Rot. Bonds7

About N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide

N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide (PubChem CID 135472728) has the molecular formula C22H22N3O2+ and a molecular weight of 360.44 g/mol. Its IUPAC name is N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide
PubChem CID135472728
Molecular FormulaC22H22N3O2+
Molecular Weight360.44 g/mol
Exact Mass360.17
IUPAC NameN,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide
SMILESO=C(C[n+]1ccc(/C=N/O)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H21N3O2/c26-22(18-24-13-11-19(12-14-24)15-23-27)25(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-15H,16-18H2/p+1
InChIKeyAPXNXSVJZCIRGF-UHFFFAOYSA-O
XLogP3.01
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
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

2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride
CID 135896181
(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 137093036
(NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135871383
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
CID 137228567
(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 172959662
(NZ)-N-[[1-[(E)-4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135754279
2-amino-N,N-dibenzylacetamide
CID 11107897
N,N-dibenzylbut-3-enamide
CID 134848345
2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride
CID 126475818
N-[[4-[benzyl(ethyl)amino]phenyl]methylidene]hydroxylamine
CID 2394003
(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide
CID 137086779
(NE)-N-[[1-[10-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135914413

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide?
The IUPAC name of N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide (CID 135472728) is N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide is O=C(C[n+]1ccc(/C=N/O)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide?
The InChIKey is APXNXSVJZCIRGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O2/c26-22(18-24-13-11-19(12-14-24)15-23-27)25(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-15H,16-18H2/p+1.
What are the key properties of N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide?
N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide has a molecular weight of 360.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 135472728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).