(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H21N3O3 — CID 5424823

IUPAC(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C\c1ccncc1)CO2
InChIInChI=1S/C19H21N3O3/c1-19(2,3)14-4-5-15-16(10-14)25-17(12-24-15)18(23)22-21-11-13-6-8-20-9-7-13/h4-11,17H,12H2,1-3H3,(H,22,23)/b21-11-/t17-/m0/s1
InChIKeyHAIKPVBPMHLLAJ-QREGZJMFSA-N
MW339.40 g/mol
LogP2.67
Rot. Bonds3

About (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 5424823) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID5424823
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C\c1ccncc1)CO2
InChIInChI=1S/C19H21N3O3/c1-19(2,3)14-4-5-15-16(10-14)25-17(12-24-15)18(23)22-21-11-13-6-8-20-9-7-13/h4-11,17H,12H2,1-3H3,(H,22,23)/b21-11-/t17-/m0/s1
InChIKeyHAIKPVBPMHLLAJ-QREGZJMFSA-N
XLogP2.67
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.67
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

(3R)-6-tert-butyl-N-[(E)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39076040
(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682741
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136792725
6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135648471
(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7315852
(3S)-6-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7269630
6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135644252
2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate
CID 6970999
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3R)-N-(pyridin-3-ylmethylideneamino)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 869809
(3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6863066

Frequently Asked Questions

What is the IUPAC name of (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 5424823) is (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C\c1ccncc1)CO2.
What is the InChIKey of (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HAIKPVBPMHLLAJ-QREGZJMFSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)14-4-5-15-16(10-14)25-17(12-24-15)18(23)22-21-11-13-6-8-20-9-7-13/h4-11,17H,12H2,1-3H3,(H,22,23)/b21-11-/t17-/m0/s1.
What are the key properties of (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 5424823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).