(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H19N3O3 — CID 6883288

IUPAC(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19N3O3/c1-21(2)14-9-7-13(8-10-14)11-19-20-18(22)17-12-23-15-5-3-4-6-16(15)24-17/h3-11,17H,12H2,1-2H3,(H,20,22)/b19-11+/t17-/m1/s1
InChIKeyRJTYBUMCAIWVAI-HDZGYNCQSA-N
MW325.37 g/mol
LogP2.04
Rot. Bonds4

About (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 6883288) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID6883288
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19N3O3/c1-21(2)14-9-7-13(8-10-14)11-19-20-18(22)17-12-23-15-5-3-4-6-16(15)24-17/h3-11,17H,12H2,1-2H3,(H,20,22)/b19-11+/t17-/m1/s1
InChIKeyRJTYBUMCAIWVAI-HDZGYNCQSA-N
XLogP2.04
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.04
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-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2593497
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
(3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7965511
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7407899
N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 6883288) is (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)c1ccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RJTYBUMCAIWVAI-HDZGYNCQSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-21(2)14-9-7-13(8-10-14)11-19-20-18(22)17-12-23-15-5-3-4-6-16(15)24-17/h3-11,17H,12H2,1-2H3,(H,20,22)/b19-11+/t17-/m1/s1.
What are the key properties of (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 6883288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).