(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H20Cl2N2O3 — CID 7315852

IUPAC(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@@H](C(=O)N/N=C\c1cccc(Cl)c1Cl)CO2
InChIInChI=1S/C20H20Cl2N2O3/c1-20(2,3)13-7-8-15-16(9-13)27-17(11-26-15)19(25)24-23-10-12-5-4-6-14(21)18(12)22/h4-10,17H,11H2,1-3H3,(H,24,25)/b23-10-/t17-/m1/s1
InChIKeyFIEZPSAKZSBTIQ-UKDAFGSXSA-N
MW407.30 g/mol
LogP4.58
Rot. Bonds3

About (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7315852) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7315852
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@@H](C(=O)N/N=C\c1cccc(Cl)c1Cl)CO2
InChIInChI=1S/C20H20Cl2N2O3/c1-20(2,3)13-7-8-15-16(9-13)27-17(11-26-15)19(25)24-23-10-12-5-4-6-14(21)18(12)22/h4-10,17H,11H2,1-3H3,(H,24,25)/b23-10-/t17-/m1/s1
InChIKeyFIEZPSAKZSBTIQ-UKDAFGSXSA-N
XLogP4.58
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837147
(3S)-6-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7269630
6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3313258
(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5424823
(3R)-6-tert-butyl-N-[(E)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39076040
6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135644252
(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682741
2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate
CID 6970999
(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
(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 (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7315852) is (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1ccc2c(c1)O[C@@H](C(=O)N/N=C\c1cccc(Cl)c1Cl)CO2.
What is the InChIKey of (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FIEZPSAKZSBTIQ-UKDAFGSXSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-20(2,3)13-7-8-15-16(9-13)27-17(11-26-15)19(25)24-23-10-12-5-4-6-14(21)18(12)22/h4-10,17H,11H2,1-3H3,(H,24,25)/b23-10-/t17-/m1/s1.
What are the key properties of (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 407.30 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7315852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).