(3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H24N2O5 — CID 9238714

IUPAC(3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCOc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C21H24N2O5/c1-3-11-26-17-10-9-15(12-19(17)25-4-2)13-22-23-21(24)20-14-27-16-7-5-6-8-18(16)28-20/h5-10,12-13,20H,3-4,11,14H2,1-2H3,(H,23,24)/b22-13-/t20-/m0/s1
InChIKeyWRRJXNQZLGOSHF-CWGWECIMSA-N
MW384.43 g/mol
LogP3.16
Rot. Bonds8

About (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9238714) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9238714
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCOc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C21H24N2O5/c1-3-11-26-17-10-9-15(12-19(17)25-4-2)13-22-23-21(24)20-14-27-16-7-5-6-8-18(16)28-20/h5-10,12-13,20H,3-4,11,14H2,1-2H3,(H,23,24)/b22-13-/t20-/m0/s1
InChIKeyWRRJXNQZLGOSHF-CWGWECIMSA-N
XLogP3.16
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7939797
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46804055
(3R)-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2693889
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171979122
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897345
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4306345
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9238714) is (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCOc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1OCC.
What is the InChIKey of (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WRRJXNQZLGOSHF-CWGWECIMSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-11-26-17-10-9-15(12-19(17)25-4-2)13-22-23-21(24)20-14-27-16-7-5-6-8-18(16)28-20/h5-10,12-13,20H,3-4,11,14H2,1-2H3,(H,23,24)/b22-13-/t20-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9238714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).