N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H15ClN2O4 — CID 59187392

IUPACN-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1c(Cl)cccc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15ClN2O4/c1-22-16-12(3-2-4-13(16)18)10-19-20-17(21)11-5-6-14-15(9-11)24-8-7-23-14/h2-6,9-10H,7-8H2,1H3,(H,20,21)/b19-10+
InChIKeyQGQZJGULVPOGHQ-VXLYETTFSA-N
MW346.77 g/mol
LogP2.88
Rot. Bonds4

About N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 59187392) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID59187392
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC NameN-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1c(Cl)cccc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15ClN2O4/c1-22-16-12(3-2-4-13(16)18)10-19-20-17(21)11-5-6-14-15(9-11)24-8-7-23-14/h2-6,9-10H,7-8H2,1H3,(H,20,21)/b19-10+
InChIKeyQGQZJGULVPOGHQ-VXLYETTFSA-N
XLogP2.88
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.88
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-(naphthalen-1-ylmethylideneamino)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5056514
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135550898
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503
N-[(Z)-(2-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 133179455
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6018421
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907884
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135479500
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 905733
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2306297

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 59187392) is N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1c(Cl)cccc1/C=N/NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QGQZJGULVPOGHQ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-22-16-12(3-2-4-13(16)18)10-19-20-17(21)11-5-6-14-15(9-11)24-8-7-23-14/h2-6,9-10H,7-8H2,1H3,(H,20,21)/b19-10+.
What are the key properties of N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 346.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 59187392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).