(6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine

C21H30N2 — CID 123413789

IUPAC(6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine
SMILESC=C(C)/C=C(/C)C(=CCC)C1=CCCN=C(N)/C1=C\C(C)=CC
InChIInChI=1S/C21H30N2/c1-7-10-18(17(6)13-15(3)4)19-11-9-12-23-21(22)20(19)14-16(5)8-2/h8,10-11,13-14H,3,7,9,12H2,1-2,4-6H3,(H2,22,23)/b16-8?,17-13-,18-10?,20-14+
InChIKeyCMHYIJSYPRABFS-ASZRXIECSA-N
MW310.49 g/mol
LogP5.43
Rot. Bonds5

About (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine

(6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine (PubChem CID 123413789) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine.

Molecular Properties

Compound Name(6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine
PubChem CID123413789
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name(6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine
SMILESC=C(C)/C=C(/C)C(=CCC)C1=CCCN=C(N)/C1=C\C(C)=CC
InChIInChI=1S/C21H30N2/c1-7-10-18(17(6)13-15(3)4)19-11-9-12-23-21(22)20(19)14-16(5)8-2/h8,10-11,13-14H,3,7,9,12H2,1-2,4-6H3,(H2,22,23)/b16-8?,17-13-,18-10?,20-14+
InChIKeyCMHYIJSYPRABFS-ASZRXIECSA-N
XLogP5.43
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine with MolForge

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Related Compounds

(E)-2-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-N'-octadecylbut-2-enimidamide
CID 137414430
4,6-dihydro-3H-cyclopenta[c]pyridin-1-amine
CID 58213646
4,6-diethyl-3H-azepin-2-amine
CID 90084188
3,4-Di(ethylidene)-5-methylpyridin-2-amine
CID 90910641
4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide
CID 123659886
(2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide
CID 129142229
3-Propylidene-2,4,5,6-tetrahydroazepin-7-amine
CID 132134815
3-(2-methylprop-1-enyl)-4-prop-1-en-2-yl-2H-pyrrol-5-amine
CID 132236331
(2E,4Z)-3-ethyl-N',4-dimethyl-2-prop-1-en-2-ylhexa-2,4-dienimidamide
CID 132236435
N'-methylcyclohexa-1,3-diene-1-carboximidamide
CID 137386436
(5Z)-5-propylidene-3,4-dihydro-2H-pyridin-6-amine
CID 139453375
5,5-dimethyl-2-(2-methylprop-1-enyl)-N'-(2-methylpropyl)cyclohepta-1,3,6-triene-1-carboximidamide
CID 141772710

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine?
The IUPAC name of (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine (CID 123413789) is (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine.
What is the SMILES notation for (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine?
The canonical SMILES for (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine is C=C(C)/C=C(/C)C(=CCC)C1=CCCN=C(N)/C1=C\C(C)=CC.
What is the InChIKey of (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine?
The InChIKey is CMHYIJSYPRABFS-ASZRXIECSA-N. The full InChI is InChI=1S/C21H30N2/c1-7-10-18(17(6)13-15(3)4)19-11-9-12-23-21(22)20(19)14-16(5)8-2/h8,10-11,13-14H,3,7,9,12H2,1-2,4-6H3,(H2,22,23)/b16-8?,17-13-,18-10?,20-14+.
What are the key properties of (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine?
(6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine has a molecular weight of 310.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine is sourced from PubChem (CID 123413789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).