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

C16H14N2O4 — CID 6870698

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O4/c1-20-13-5-2-11(3-6-13)9-17-18-16(19)12-4-7-14-15(8-12)22-10-21-14/h2-9H,10H2,1H3,(H,18,19)/b17-9+
InChIKeyVMXWXBQXFNBTQU-RQZCQDPDSA-N
MW298.30 g/mol
LogP2.19
Rot. Bonds4

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

N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6870698) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6870698
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O4/c1-20-13-5-2-11(3-6-13)9-17-18-16(19)12-4-7-14-15(8-12)22-10-21-14/h2-9H,10H2,1H3,(H,18,19)/b17-9+
InChIKeyVMXWXBQXFNBTQU-RQZCQDPDSA-N
XLogP2.19
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6870698) is N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VMXWXBQXFNBTQU-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-20-13-5-2-11(3-6-13)9-17-18-16(19)12-4-7-14-15(8-12)22-10-21-14/h2-9H,10H2,1H3,(H,18,19)/b17-9+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 298.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6870698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).