N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride

C16H16ClN3O3 — CID 146022648

IUPACN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccc2c(c1)OCCO2.[Cl-]
InChIInChI=1S/C16H15N3O3.ClH/c20-16(12-19-6-2-1-3-7-19)18-17-11-13-4-5-14-15(10-13)22-9-8-21-14;/h1-7,10-11H,8-9,12H2;1H/b17-11+;
InChIKeyRVLZKESDRARCJA-SJDTYFKWSA-N
MW333.78 g/mol
LogP-2.10
Rot. Bonds4

About N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride

N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 146022648) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID146022648
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC NameN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccc2c(c1)OCCO2.[Cl-]
InChIInChI=1S/C16H15N3O3.ClH/c20-16(12-19-6-2-1-3-7-19)18-17-11-13-4-5-14-15(10-13)22-9-8-21-14;/h1-7,10-11H,8-9,12H2;1H/b17-11+;
InChIKeyRVLZKESDRARCJA-SJDTYFKWSA-N
XLogP-2.10
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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,N'-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)hexanediamide
CID 3401753
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-2-hydroxyacetamide
CID 4174508
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968
2-anilino-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]acetamide
CID 6904248
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide
CID 14149970
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 132933007
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506404
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide
CID 3104433
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6266560
N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 2321367

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride (CID 146022648) is N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride is O=C(C[n+]1ccccc1)N/N=C/c1ccc2c(c1)OCCO2.[Cl-].
What is the InChIKey of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is RVLZKESDRARCJA-SJDTYFKWSA-N. The full InChI is InChI=1S/C16H15N3O3.ClH/c20-16(12-19-6-2-1-3-7-19)18-17-11-13-4-5-14-15(10-13)22-9-8-21-14;/h1-7,10-11H,8-9,12H2;1H/b17-11+;.
What are the key properties of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 333.78 g/mol, XLogP of -2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 146022648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).