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

C17H16N2O4 — CID 89411121

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide
SMILESO=CCC(NC(=O)c1ccccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O4/c20-8-6-13(19-17(21)14-3-1-2-7-18-14)12-4-5-15-16(11-12)23-10-9-22-15/h1-5,7-8,11,13H,6,9-10H2,(H,19,21)
InChIKeyJKUAGTVKZYZCKX-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.91
Rot. Bonds5

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide (PubChem CID 89411121) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide
PubChem CID89411121
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide
SMILESO=CCC(NC(=O)c1ccccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O4/c20-8-6-13(19-17(21)14-3-1-2-7-18-14)12-4-5-15-16(11-12)23-10-9-22-15/h1-5,7-8,11,13H,6,9-10H2,(H,19,21)
InChIKeyJKUAGTVKZYZCKX-UHFFFAOYSA-N
XLogP1.91
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide
CID 7044137
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-2-carboxamide
CID 44507518
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid
CID 119182132
4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 129467448
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(pyridine-2-carbonylamino)phenyl]oxamide
CID 3220639
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pyridine-2-carboxamide
CID 97106108
N-(1-phenylpropyl)pyridine-2-carboxamide
CID 5305559
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55980085
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-pyridin-2-ylethanamine
CID 62791202
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyridine-2-carboxamide
CID 110794329
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 48579382

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide (CID 89411121) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide is O=CCC(NC(=O)c1ccccn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide?
The InChIKey is JKUAGTVKZYZCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-8-6-13(19-17(21)14-3-1-2-7-18-14)12-4-5-15-16(11-12)23-10-9-22-15/h1-5,7-8,11,13H,6,9-10H2,(H,19,21).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide has a molecular weight of 312.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 89411121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).