N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide

C22H16ClN3O4 — CID 46496305

IUPACN-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C22H16ClN3O4/c23-18-7-2-1-6-17(18)22(28)25-16-5-3-4-15(11-16)21(27)26-24-12-14-8-9-19-20(10-14)30-13-29-19/h1-12H,13H2,(H,25,28)(H,26,27)/b24-12+
InChIKeyXQIBBTXOAUPMRP-WYMPLXKRSA-N
MW421.84 g/mol
LogP4.08
Rot. Bonds5

About N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide

N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide (PubChem CID 46496305) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
PubChem CID46496305
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC NameN-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C22H16ClN3O4/c23-18-7-2-1-6-17(18)22(28)25-16-5-3-4-15(11-16)21(27)26-24-12-14-8-9-19-20(10-14)30-13-29-19/h1-12H,13H2,(H,25,28)(H,26,27)/b24-12+
InChIKeyXQIBBTXOAUPMRP-WYMPLXKRSA-N
XLogP4.08
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.08
H-Bond Donors ≤ 52
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'}

Analyze N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide 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-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
The IUPAC name of N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide (CID 46496305) is N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
The InChIKey is XQIBBTXOAUPMRP-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c23-18-7-2-1-6-17(18)22(28)25-16-5-3-4-15(11-16)21(27)26-24-12-14-8-9-19-20(10-14)30-13-29-19/h1-12H,13H2,(H,25,28)(H,26,27)/b24-12+.
What are the key properties of N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide?
N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide has a molecular weight of 421.84 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 46496305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).