N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide

C17H16N2O3 — CID 6872402

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O3/c1-12-2-4-13(5-3-12)9-17(20)19-18-10-14-6-7-15-16(8-14)22-11-21-15/h2-8,10H,9,11H2,1H3,(H,19,20)/b18-10+
InChIKeyZQCYWQRQLKEBRN-VCHYOVAHSA-N
MW296.33 g/mol
LogP2.42
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide (PubChem CID 6872402) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide
PubChem CID6872402
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O3/c1-12-2-4-13(5-3-12)9-17(20)19-18-10-14-6-7-15-16(8-14)22-11-21-15/h2-8,10H,9,11H2,1H3,(H,19,20)/b18-10+
InChIKeyZQCYWQRQLKEBRN-VCHYOVAHSA-N
XLogP2.42
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide (CID 6872402) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide?
The InChIKey is ZQCYWQRQLKEBRN-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12-2-4-13(5-3-12)9-17(20)19-18-10-14-6-7-15-16(8-14)22-11-21-15/h2-8,10H,9,11H2,1H3,(H,19,20)/b18-10+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide has a molecular weight of 296.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 6872402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).