(2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H19N3O3 — CID 6559968

IUPAC(2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC/C(=N/NC(=O)[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1)c1ccncc1
InChIInChI=1S/C22H19N3O3/c1-15(16-11-13-23-14-12-16)24-25-22(26)21-20(17-7-3-2-4-8-17)27-18-9-5-6-10-19(18)28-21/h2-14,20-21H,1H3,(H,25,26)/b24-15-/t20-,21+/m1/s1
InChIKeyGXMPUDGJNOMCAZ-LQVRZNPYSA-N
MW373.41 g/mol
LogP3.50
Rot. Bonds4

About (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 6559968) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID6559968
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC/C(=N/NC(=O)[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1)c1ccncc1
InChIInChI=1S/C22H19N3O3/c1-15(16-11-13-23-14-12-16)24-25-22(26)21-20(17-7-3-2-4-8-17)27-18-9-5-6-10-19(18)28-21/h2-14,20-21H,1H3,(H,25,26)/b24-15-/t20-,21+/m1/s1
InChIKeyGXMPUDGJNOMCAZ-LQVRZNPYSA-N
XLogP3.50
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.50
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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Related Compounds

N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
(1-pyridin-4-ylethylideneamino)urea
CID 2755736
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
N-[(Z)-1-phenylethylideneamino]cyclopropanecarboxamide
CID 5420065
(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 10400920
3-oxo-N-(1-pyridin-4-ylethylideneamino)butanamide
CID 54265002
sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 23688231
cis-(1R,2S)-2-phenyl-N-[(Z)-1-pyridin-3-ylethylideneamino]cyclopropane-1-carboxamide
CID 40540652
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
trimethyl-[2-oxo-2-[2-(1-pyridin-4-ylethylidene)hydrazinyl]ethyl]azanium
CID 54047416

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 6559968) is (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C/C(=N/NC(=O)[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1)c1ccncc1.
What is the InChIKey of (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GXMPUDGJNOMCAZ-LQVRZNPYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-15(16-11-13-23-14-12-16)24-25-22(26)21-20(17-7-3-2-4-8-17)27-18-9-5-6-10-19(18)28-21/h2-14,20-21H,1H3,(H,25,26)/b24-15-/t20-,21+/m1/s1.
What are the key properties of (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 6559968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).