4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid

C18H18N2O5 — CID 119182132

IUPAC4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid
SMILESCCC(NC(=O)c1ccnc(C(=O)O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N2O5/c1-2-13(11-3-4-15-16(10-11)25-8-7-24-15)20-17(21)12-5-6-19-14(9-12)18(22)23/h3-6,9-10,13H,2,7-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyPLOIKTADKRJXRG-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.43
Rot. Bonds5

About 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid

4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 119182132) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID119182132
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid
SMILESCCC(NC(=O)c1ccnc(C(=O)O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N2O5/c1-2-13(11-3-4-15-16(10-11)25-8-7-24-15)20-17(21)12-5-6-19-14(9-12)18(22)23/h3-6,9-10,13H,2,7-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyPLOIKTADKRJXRG-UHFFFAOYSA-N
XLogP2.43
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 129467448
4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182242
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
4-acetamido-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]benzamide
CID 60538347
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(dimethylsulfamoyl)benzamide
CID 55907467
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 48579382
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
4-(2-amino-2-oxoethoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3,5-dimethoxybenzamide
CID 55909030
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 102554840
4-(2-methylpentan-3-ylcarbamoyl)pyridine-2-carboxylic acid
CID 113263127
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
CID 55951268

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid (CID 119182132) is 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid is CCC(NC(=O)c1ccnc(C(=O)O)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is PLOIKTADKRJXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-13(11-3-4-15-16(10-11)25-8-7-24-15)20-17(21)12-5-6-19-14(9-12)18(22)23/h3-6,9-10,13H,2,7-8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid?
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119182132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).