(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C20H18N4O3 — CID 7040843

IUPAC(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC=C(NNC(=O)[C@H]1COc2ccccc2O1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H18N4O3/c1-14(15-6-8-16(9-7-15)24-11-10-21-13-24)22-23-20(25)19-12-26-17-4-2-3-5-18(17)27-19/h2-11,13,19,22H,1,12H2,(H,23,25)/t19-/m1/s1
InChIKeyAJNBUMOWOTXADG-LJQANCHMSA-N
MW362.39 g/mol
LogP2.30
Rot. Bonds5

About (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7040843) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7040843
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC=C(NNC(=O)[C@H]1COc2ccccc2O1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H18N4O3/c1-14(15-6-8-16(9-7-15)24-11-10-21-13-24)22-23-20(25)19-12-26-17-4-2-3-5-18(17)27-19/h2-11,13,19,22H,1,12H2,(H,23,25)/t19-/m1/s1
InChIKeyAJNBUMOWOTXADG-LJQANCHMSA-N
XLogP2.30
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2593408
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45248847
(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2344887
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51956709
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516
N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide
CID 40855424
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 95368525
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7040843) is (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is C=C(NNC(=O)[C@H]1COc2ccccc2O1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is AJNBUMOWOTXADG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-14(15-6-8-16(9-7-15)24-11-10-21-13-24)22-23-20(25)19-12-26-17-4-2-3-5-18(17)27-19/h2-11,13,19,22H,1,12H2,(H,23,25)/t19-/m1/s1.
What are the key properties of (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 362.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7040843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).