(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H14N2O3 — CID 1092700

IUPAC(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccncc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H14N2O3/c18-15(17-9-11-5-7-16-8-6-11)14-10-19-12-3-1-2-4-13(12)20-14/h1-8,14H,9-10H2,(H,17,18)/t14-/m0/s1
InChIKeyHVOLYHOZRGYKPH-AWEZNQCLSA-N
MW270.29 g/mol
LogP1.54
Rot. Bonds3

About (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1092700) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1092700
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccncc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H14N2O3/c18-15(17-9-11-5-7-16-8-6-11)14-10-19-12-3-1-2-4-13(12)20-14/h1-8,14H,9-10H2,(H,17,18)/t14-/m0/s1
InChIKeyHVOLYHOZRGYKPH-AWEZNQCLSA-N
XLogP1.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108749292
6-phenylmethoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139362389
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
N-[4-(pyridin-4-ylmethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133185346
(3R)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9049885
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125148607
N-[[5-(furan-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121022646
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45248847
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
(3S)-N-(2-pyrazin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29180371
N-[[3-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47087961

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1092700) is (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1ccncc1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HVOLYHOZRGYKPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-15(17-9-11-5-7-16-8-6-11)14-10-19-12-3-1-2-4-13(12)20-14/h1-8,14H,9-10H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 270.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1092700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).