2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide

C16H16ClN3O — CID 6863418

IUPAC2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H16ClN3O/c1-20(2)13-9-7-12(8-10-13)11-18-19-16(21)14-5-3-4-6-15(14)17/h3-11H,1-2H3,(H,19,21)/b18-11+
InChIKeyPMAPSVKQSNRJJO-WOJGMQOQSA-N
MW301.78 g/mol
LogP3.17
Rot. Bonds4

About 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide

2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide (PubChem CID 6863418) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
PubChem CID6863418
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H16ClN3O/c1-20(2)13-9-7-12(8-10-13)11-18-19-16(21)14-5-3-4-6-15(14)17/h3-11H,1-2H3,(H,19,21)/b18-11+
InChIKeyPMAPSVKQSNRJJO-WOJGMQOQSA-N
XLogP3.17
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide (CID 6863418) is 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide is CN(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide?
The InChIKey is PMAPSVKQSNRJJO-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-20(2)13-9-7-12(8-10-13)11-18-19-16(21)14-5-3-4-6-15(14)17/h3-11H,1-2H3,(H,19,21)/b18-11+.
What are the key properties of 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide?
2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide has a molecular weight of 301.78 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 6863418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).