N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C17H18N2O4 — CID 6861453

IUPACN-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C17H18N2O4/c1-21-14-9-12(10-15(22-2)16(14)23-3)11-18-19-17(20)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,20)/b18-11+
InChIKeyUMYPRUSGONOULG-WOJGMQOQSA-N
MW314.34 g/mol
LogP2.48
Rot. Bonds6

About N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 6861453) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID6861453
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C17H18N2O4/c1-21-14-9-12(10-15(22-2)16(14)23-3)11-18-19-17(20)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,20)/b18-11+
InChIKeyUMYPRUSGONOULG-WOJGMQOQSA-N
XLogP2.48
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.48
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)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 6861453) is N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is UMYPRUSGONOULG-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-21-14-9-12(10-15(22-2)16(14)23-3)11-18-19-17(20)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,20)/b18-11+.
What are the key properties of N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 314.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6861453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).