N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H19N3O4 — CID 117074099

IUPACN-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cnccc2NC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C22H19N3O4/c1-14(26)24-16-8-6-15(7-9-16)17-12-23-11-10-18(17)25-22(27)21-13-28-19-4-2-3-5-20(19)29-21/h2-12,21H,13H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyJCHRGLKMJWOVNE-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.49
Rot. Bonds4

About N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 117074099) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID117074099
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC NameN-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cnccc2NC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C22H19N3O4/c1-14(26)24-16-8-6-15(7-9-16)17-12-23-11-10-18(17)25-22(27)21-13-28-19-4-2-3-5-20(19)29-21/h2-12,21H,13H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyJCHRGLKMJWOVNE-UHFFFAOYSA-N
XLogP3.49
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117074662
N-[4-(pyridin-4-ylmethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133185346
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 23731931
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51547874
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103789852
N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 117074099) is N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)Nc1ccc(-c2cnccc2NC(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JCHRGLKMJWOVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14(26)24-16-8-6-15(7-9-16)17-12-23-11-10-18(17)25-22(27)21-13-28-19-4-2-3-5-20(19)29-21/h2-12,21H,13H2,1H3,(H,24,26)(H,23,25,27).
What are the key properties of N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 389.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 117074099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).