3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide

C22H17N3O4 — CID 71960327

IUPAC3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C22H17N3O4/c26-21(16-5-2-1-3-6-16)24-18-8-4-7-17(12-18)22(27)25-23-13-15-9-10-19-20(11-15)29-14-28-19/h1-13H,14H2,(H,24,26)(H,25,27)
InChIKeyHUODDFXJBJBWLV-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.43
Rot. Bonds5

About 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide

3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide (PubChem CID 71960327) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
PubChem CID71960327
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C22H17N3O4/c26-21(16-5-2-1-3-6-16)24-18-8-4-7-17(12-18)22(27)25-23-13-15-9-10-19-20(11-15)29-14-28-19/h1-13H,14H2,(H,24,26)(H,25,27)
InChIKeyHUODDFXJBJBWLV-UHFFFAOYSA-N
XLogP3.43
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.43
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 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
3-benzamido-N-[(E)-benzylideneamino]benzamide
CID 56690708
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide
CID 45109635
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126225246
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
CID 126224302
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenacylpyridin-1-ium-4-carboxamide
CID 3104433

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide?
The IUPAC name of 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide (CID 71960327) is 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide.
What is the SMILES notation for 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide?
The canonical SMILES for 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide is O=C(NN=Cc1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide?
The InChIKey is HUODDFXJBJBWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-21(16-5-2-1-3-6-16)24-18-8-4-7-17(12-18)22(27)25-23-13-15-9-10-19-20(11-15)29-14-28-19/h1-13H,14H2,(H,24,26)(H,25,27).
What are the key properties of 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide?
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide has a molecular weight of 387.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide is sourced from PubChem (CID 71960327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).