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

C22H17ClN2O3 — CID 92945651

IUPAC(2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C22H17ClN2O3/c23-17-12-10-15(11-13-17)14-24-25-22(26)21-20(16-6-2-1-3-7-16)27-18-8-4-5-9-19(18)28-21/h1-14,20-21H,(H,25,26)/b24-14-/t20-,21-/m1/s1
InChIKeyOJVRXXVGKYLXKB-CKFNQPMLSA-N
MW392.84 g/mol
LogP4.37
Rot. Bonds4

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

(2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 92945651) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is (2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID92945651
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Name(2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C22H17ClN2O3/c23-17-12-10-15(11-13-17)14-24-25-22(26)21-20(16-6-2-1-3-7-16)27-18-8-4-5-9-19(18)28-21/h1-14,20-21H,(H,25,26)/b24-14-/t20-,21-/m1/s1
InChIKeyOJVRXXVGKYLXKB-CKFNQPMLSA-N
XLogP4.37
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.37
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

(2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757616
(15R,16R)-15-N,16-N-bis[(E)-(4-chlorophenyl)methylideneamino]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide
CID 177408764
[4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 39358414
N-[(Z)-(4-chlorophenyl)methylideneamino]cyclohexanecarboxamide
CID 5427449
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide
CID 170908513
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749892
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
cis-(1S,2R)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129439856

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 92945651) is (2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C\c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2O[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OJVRXXVGKYLXKB-CKFNQPMLSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c23-17-12-10-15(11-13-17)14-24-25-22(26)21-20(16-6-2-1-3-7-16)27-18-8-4-5-9-19(18)28-21/h1-14,20-21H,(H,25,26)/b24-14-/t20-,21-/m1/s1.
What are the key properties of (2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 392.84 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 92945651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).