N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H19N3O6 — CID 135521543

IUPACN-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c1O
InChIInChI=1S/C19H19N3O6/c1-26-15-4-2-3-13(18(15)24)10-21-22-17(23)11-20-19(25)12-5-6-14-16(9-12)28-8-7-27-14/h2-6,9-10,24H,7-8,11H2,1H3,(H,20,25)(H,22,23)/b21-10+
InChIKeyQIJJFZZIEKYEMB-UFFVCSGVSA-N
MW385.38 g/mol
LogP1.05
Rot. Bonds6

About N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135521543) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID135521543
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC NameN-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c1O
InChIInChI=1S/C19H19N3O6/c1-26-15-4-2-3-13(18(15)24)10-21-22-17(23)11-20-19(25)12-5-6-14-16(9-12)28-8-7-27-14/h2-6,9-10,24H,7-8,11H2,1H3,(H,20,25)(H,22,23)/b21-10+
InChIKeyQIJJFZZIEKYEMB-UFFVCSGVSA-N
XLogP1.05
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135521543) is N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c1O.
What is the InChIKey of N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QIJJFZZIEKYEMB-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-26-15-4-2-3-13(18(15)24)10-21-22-17(23)11-20-19(25)12-5-6-14-16(9-12)28-8-7-27-14/h2-6,9-10,24H,7-8,11H2,1H3,(H,20,25)(H,22,23)/b21-10+.
What are the key properties of N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 385.38 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135521543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).