4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline

C20H21N3 — CID 172945535

IUPAC4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline
SMILESCNc1ccc(/C=N/N(C2=CC=CCC2)c2ccccc2)cc1
InChIInChI=1S/C20H21N3/c1-21-18-14-12-17(13-15-18)16-22-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-6,8-10,12-16,21H,7,11H2,1H3/b22-16+
InChIKeyZIMQEXILPAWVNR-CJLVFECKSA-N
MW303.41 g/mol
LogP4.80
Rot. Bonds5

About 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline

4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline (PubChem CID 172945535) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline
PubChem CID172945535
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline
SMILESCNc1ccc(/C=N/N(C2=CC=CCC2)c2ccccc2)cc1
InChIInChI=1S/C20H21N3/c1-21-18-14-12-17(13-15-18)16-22-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-6,8-10,12-16,21H,7,11H2,1H3/b22-16+
InChIKeyZIMQEXILPAWVNR-CJLVFECKSA-N
XLogP4.80
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.80
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 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline?
The IUPAC name of 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline (CID 172945535) is 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline is CNc1ccc(/C=N/N(C2=CC=CCC2)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline?
The InChIKey is ZIMQEXILPAWVNR-CJLVFECKSA-N. The full InChI is InChI=1S/C20H21N3/c1-21-18-14-12-17(13-15-18)16-22-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-6,8-10,12-16,21H,7,11H2,1H3/b22-16+.
What are the key properties of 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline?
4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline has a molecular weight of 303.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline is sourced from PubChem (CID 172945535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).