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

C17H15N3O3 — CID 5398054

IUPACN-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=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-QOQWSJPFSA-N
MW309.33 g/mol
LogP2.63
Rot. Bonds4

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

N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide (PubChem CID 5398054) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
PubChem CID5398054
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=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-QOQWSJPFSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide (CID 5398054) is N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide is CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1cccnc1.
What is the InChIKey of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is JDMJAOVJVRIMCI-QOQWSJPFSA-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-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide?
N-[(Z)-[(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-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 5398054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).