N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide

C17H15N3O3 — CID 726780

IUPACN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1cccnc1
InChIInChI=1S/C17H15N3O3/c1-12(19-20-17(21)14-3-2-8-18-10-14)4-5-13-6-7-15-16(9-13)23-11-22-15/h2-10H,11H2,1H3,(H,20,21)/b5-4+,19-12?
InChIKeyJDMJAOVJVRIMCI-RWJNBJNUSA-N
MW309.33 g/mol
LogP2.63
Rot. Bonds4

About N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide

N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide (PubChem CID 726780) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
PubChem CID726780
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1cccnc1
InChIInChI=1S/C17H15N3O3/c1-12(19-20-17(21)14-3-2-8-18-10-14)4-5-13-6-7-15-16(9-13)23-11-22-15/h2-10H,11H2,1H3,(H,20,21)/b5-4+,19-12?
InChIKeyJDMJAOVJVRIMCI-RWJNBJNUSA-N
XLogP2.63
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.63
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'}

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
CID 949999
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-3-carboxamide
CID 6261518
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709
N-[4-(2-fluorophenyl)but-3-en-2-ylideneamino]pyridine-3-carboxamide
CID 171131915
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-3-carboxamide
CID 6898640
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
CID 129441391
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 3581369
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 825541
N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide
CID 133179477
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 1275805

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide (CID 726780) is N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide is CC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1cccnc1.
What is the InChIKey of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is JDMJAOVJVRIMCI-RWJNBJNUSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12(19-20-17(21)14-3-2-8-18-10-14)4-5-13-6-7-15-16(9-13)23-11-22-15/h2-10H,11H2,1H3,(H,20,21)/b5-4+,19-12?.
What are the key properties of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide?
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 726780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).