N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide

C22H18N3O4+ — CID 3104433

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide
SMILESO=C(C[n+]1ccc(C(=O)NN=Cc2ccc3c(c2)OCO3)cc1)c1ccccc1
InChIInChI=1S/C22H17N3O4/c26-19(17-4-2-1-3-5-17)14-25-10-8-18(9-11-25)22(27)24-23-13-16-6-7-20-21(12-16)29-15-28-20/h1-13H,14-15H2/p+1
InChIKeyADKCBZRZCATBKF-UHFFFAOYSA-O
MW388.40 g/mol
LogP2.35
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide (PubChem CID 3104433) has the molecular formula C22H18N3O4+ and a molecular weight of 388.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide
PubChem CID3104433
Molecular FormulaC22H18N3O4+
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide
SMILESO=C(C[n+]1ccc(C(=O)NN=Cc2ccc3c(c2)OCO3)cc1)c1ccccc1
InChIInChI=1S/C22H17N3O4/c26-19(17-4-2-1-3-5-17)14-25-10-8-18(9-11-25)22(27)24-23-13-16-6-7-20-21(12-16)29-15-28-20/h1-13H,14-15H2/p+1
InChIKeyADKCBZRZCATBKF-UHFFFAOYSA-O
XLogP2.35
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 146022648
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(hydroxymethyl)pyridine-3-carboxamide
CID 6326517
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide (CID 3104433) is N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide is O=C(C[n+]1ccc(C(=O)NN=Cc2ccc3c(c2)OCO3)cc1)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide?
The InChIKey is ADKCBZRZCATBKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N3O4/c26-19(17-4-2-1-3-5-17)14-25-10-8-18(9-11-25)22(27)24-23-13-16-6-7-20-21(12-16)29-15-28-20/h1-13H,14-15H2/p+1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide has a molecular weight of 388.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide is sourced from PubChem (CID 3104433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).