N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide

C17H17N3O3 — CID 6919276

IUPACN-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide
SMILESCC/C(=N\NC(=O)c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17N3O3/c1-2-14(19-20-17(21)13-4-3-7-18-11-13)12-5-6-15-16(10-12)23-9-8-22-15/h3-7,10-11H,2,8-9H2,1H3,(H,20,21)/b19-14+
InChIKeyCTBCYEGHYZPYLC-XMHGGMMESA-N
MW311.34 g/mol
LogP2.40
Rot. Bonds4

About N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide

N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide (PubChem CID 6919276) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide
PubChem CID6919276
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide
SMILESCC/C(=N\NC(=O)c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17N3O3/c1-2-14(19-20-17(21)13-4-3-7-18-11-13)12-5-6-15-16(10-12)23-9-8-22-15/h3-7,10-11H,2,8-9H2,1H3,(H,20,21)/b19-14+
InChIKeyCTBCYEGHYZPYLC-XMHGGMMESA-N
XLogP2.40
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.40
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-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide (CID 6919276) is N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide is CC/C(=N\NC(=O)c1cccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide?
The InChIKey is CTBCYEGHYZPYLC-XMHGGMMESA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-14(19-20-17(21)13-4-3-7-18-11-13)12-5-6-15-16(10-12)23-9-8-22-15/h3-7,10-11H,2,8-9H2,1H3,(H,20,21)/b19-14+.
What are the key properties of N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide?
N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6919276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).