N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C16H14N2O5 — CID 135576617

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C16H14N2O5/c1-21-14-6-10(2-4-12(14)19)8-17-18-16(20)11-3-5-13-15(7-11)23-9-22-13/h2-8,19H,9H2,1H3,(H,18,20)/b17-8+
InChIKeyXYCVAWKGIWSWEB-CAOOACKPSA-N
MW314.30 g/mol
LogP1.89
Rot. Bonds4

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135576617) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135576617
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C16H14N2O5/c1-21-14-6-10(2-4-12(14)19)8-17-18-16(20)11-3-5-13-15(7-11)23-9-22-13/h2-8,19H,9H2,1H3,(H,18,20)/b17-8+
InChIKeyXYCVAWKGIWSWEB-CAOOACKPSA-N
XLogP1.89
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135576617) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XYCVAWKGIWSWEB-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-21-14-6-10(2-4-12(14)19)8-17-18-16(20)11-3-5-13-15(7-11)23-9-22-13/h2-8,19H,9H2,1H3,(H,18,20)/b17-8+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135576617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).