(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H18N2O4 — CID 9237319

IUPAC(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCOc1ccccc1/C=N\NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H18N2O4/c1-2-11-23-15-8-4-3-7-14(15)12-20-21-19(22)18-13-24-16-9-5-6-10-17(16)25-18/h2-10,12,18H,1,11,13H2,(H,21,22)/b20-12-/t18-/m1/s1
InChIKeyJWBUEGDXOPFCLI-BDBXIWDTSA-N
MW338.36 g/mol
LogP2.54
Rot. Bonds6

About (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9237319) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9237319
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCOc1ccccc1/C=N\NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H18N2O4/c1-2-11-23-15-8-4-3-7-14(15)12-20-21-19(22)18-13-24-16-9-5-6-10-17(16)25-18/h2-10,12,18H,1,11,13H2,(H,21,22)/b20-12-/t18-/m1/s1
InChIKeyJWBUEGDXOPFCLI-BDBXIWDTSA-N
XLogP2.54
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42992096
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897345
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 25251508
N-[(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837147
N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 143326671
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
(3S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757954
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135536549
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9237319) is (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C=CCOc1ccccc1/C=N\NC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JWBUEGDXOPFCLI-BDBXIWDTSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-11-23-15-8-4-3-7-14(15)12-20-21-19(22)18-13-24-16-9-5-6-10-17(16)25-18/h2-10,12,18H,1,11,13H2,(H,21,22)/b20-12-/t18-/m1/s1.
What are the key properties of (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9237319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).