6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine

C20H24N4 — CID 143558593

IUPAC6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(C2=CC=NC(N3CCC=CCC3)C2)C=CC1=CCN=C
InChIInChI=1S/C20H24N4/c1-22-10-8-16-6-7-17(14-19(16)21)18-9-11-23-20(15-18)24-12-4-2-3-5-13-24/h2-3,6-9,11,14,20-21H,1,4-5,10,12-13,15H2/b16-8?,21-19+
InChIKeyUOWGLBRBTMLIDU-LIZLMLBYSA-N
MW320.44 g/mol
LogP3.51
Rot. Bonds4

About 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine

6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine (PubChem CID 143558593) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine
PubChem CID143558593
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(C2=CC=NC(N3CCC=CCC3)C2)C=CC1=CCN=C
InChIInChI=1S/C20H24N4/c1-22-10-8-16-6-7-17(14-19(16)21)18-9-11-23-20(15-18)24-12-4-2-3-5-13-24/h2-3,6-9,11,14,20-21H,1,4-5,10,12-13,15H2/b16-8?,21-19+
InChIKeyUOWGLBRBTMLIDU-LIZLMLBYSA-N
XLogP3.51
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[(E)-[(1Z,4E)-1-[6-ethenyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]-4-(ethyliminomethyl)-1,5-bis(methylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]-N-methylethanamine
CID 143514798
Ethane;methane;6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine
CID 143558592

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine (CID 143558593) is 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine is [H]/N=C1\C=C(C2=CC=NC(N3CCC=CCC3)C2)C=CC1=CCN=C.
What is the InChIKey of 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine?
The InChIKey is UOWGLBRBTMLIDU-LIZLMLBYSA-N. The full InChI is InChI=1S/C20H24N4/c1-22-10-8-16-6-7-17(14-19(16)21)18-9-11-23-20(15-18)24-12-4-2-3-5-13-24/h2-3,6-9,11,14,20-21H,1,4-5,10,12-13,15H2/b16-8?,21-19+.
What are the key properties of 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine?
6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine has a molecular weight of 320.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 143558593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).