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

C23H34N4 — CID 143558592

IUPACethane;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
SMILESC.CC.[H]/N=C1\C=C(C2=CC=NC(N3CCC=CCC3)C2)C=CC1=CCN=C
InChIInChI=1S/C20H24N4.C2H6.CH4/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;1-2;/h2-3,6-9,11,14,20-21H,1,4-5,10,12-13,15H2;1-2H3;1H4/b16-8?,21-19+;;
InChIKeyJCMVZWYGKKPGTI-IVPJAEGJSA-N
MW366.55 g/mol
LogP5.17
Rot. Bonds4

About 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

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 (PubChem CID 143558592) has the molecular formula C23H34N4 and a molecular weight of 366.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID143558592
Molecular FormulaC23H34N4
Molecular Weight366.55 g/mol
Exact Mass366.28
IUPAC Nameethane;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
SMILESC.CC.[H]/N=C1\C=C(C2=CC=NC(N3CCC=CCC3)C2)C=CC1=CCN=C
InChIInChI=1S/C20H24N4.C2H6.CH4/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;1-2;/h2-3,6-9,11,14,20-21H,1,4-5,10,12-13,15H2;1-2H3;1H4/b16-8?,21-19+;;
InChIKeyJCMVZWYGKKPGTI-IVPJAEGJSA-N
XLogP5.17
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.17
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'}

Analyze 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 with MolForge

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Related Compounds

(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine
CID 143346983
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
(1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine
CID 143405363
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC.[H]/N=C1\C=C(C2=CC=NC(N3CCC=CCC3)C2)C=CC1=CCN=C.
What is the InChIKey of 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?
The InChIKey is JCMVZWYGKKPGTI-IVPJAEGJSA-N. The full InChI is InChI=1S/C20H24N4.C2H6.CH4/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;1-2;/h2-3,6-9,11,14,20-21H,1,4-5,10,12-13,15H2;1-2H3;1H4/b16-8?,21-19+;;.
What are the key properties of 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?
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 has a molecular weight of 366.55 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143558592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).