(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H18N2O4 — CID 7784238

IUPAC(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cccc(/C(C)=N\NC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C18H18N2O4/c1-12(13-6-5-7-14(10-13)22-2)19-20-18(21)17-11-23-15-8-3-4-9-16(15)24-17/h3-10,17H,11H2,1-2H3,(H,20,21)/b19-12-/t17-/m0/s1
InChIKeyOFTGVWQQMRASAZ-LSPINASFSA-N
MW326.35 g/mol
LogP2.38
Rot. Bonds4

About (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7784238) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7784238
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cccc(/C(C)=N\NC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C18H18N2O4/c1-12(13-6-5-7-14(10-13)22-2)19-20-18(21)17-11-23-15-8-3-4-9-16(15)24-17/h3-10,17H,11H2,1-2H3,(H,20,21)/b19-12-/t17-/m0/s1
InChIKeyOFTGVWQQMRASAZ-LSPINASFSA-N
XLogP2.38
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.38
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-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42991331
(3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238159
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 5342664
(3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237657
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 55313900
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3093085
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135683873

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7784238) is (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cccc(/C(C)=N\NC(=O)[C@@H]2COc3ccccc3O2)c1.
What is the InChIKey of (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OFTGVWQQMRASAZ-LSPINASFSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12(13-6-5-7-14(10-13)22-2)19-20-18(21)17-11-23-15-8-3-4-9-16(15)24-17/h3-10,17H,11H2,1-2H3,(H,20,21)/b19-12-/t17-/m0/s1.
What are the key properties of (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7784238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).