1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane

C26H37N3 — CID 144583940

IUPAC1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane
SMILESC=c1ccc(CCN2CCN(C3=CC=CC(C)C=C3)CC2)n/c1=C/C=C\C.CC
InChIInChI=1S/C24H31N3.C2H6/c1-4-5-9-24-21(3)11-12-22(25-24)14-15-26-16-18-27(19-17-26)23-8-6-7-20(2)10-13-23;1-2/h4-13,20H,3,14-19H2,1-2H3;1-2H3/b5-4-,24-9+;
InChIKeyJANZESFHLKWFGM-JEBMYMSMSA-N
MW391.60 g/mol
LogP3.68
Rot. Bonds5

About 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane

1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane (PubChem CID 144583940) has the molecular formula C26H37N3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane.

Molecular Properties

Compound Name1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane
PubChem CID144583940
Molecular FormulaC26H37N3
Molecular Weight391.60 g/mol
Exact Mass391.30
IUPAC Name1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane
SMILESC=c1ccc(CCN2CCN(C3=CC=CC(C)C=C3)CC2)n/c1=C/C=C\C.CC
InChIInChI=1S/C24H31N3.C2H6/c1-4-5-9-24-21(3)11-12-22(25-24)14-15-26-16-18-27(19-17-26)23-8-6-7-20(2)10-13-23;1-2/h4-13,20H,3,14-19H2,1-2H3;1-2H3/b5-4-,24-9+;
InChIKeyJANZESFHLKWFGM-JEBMYMSMSA-N
XLogP3.68
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-3-methyl-2-propan-2-ylidene-4aH-quinolin-4-amine
CID 134873276
1-(3,4-Dihydropyridin-4-ylmethyl)-4-(2-methylcyclohexa-1,5-dien-1-yl)piperazine
CID 71047436
2-[4-[2-[(E)-but-2-en-2-yl]-2,3-dihydroquinolin-8-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 71054602
N,5,6-trimethyl-1-[(3-methylcyclohepta-1,4,6-trien-1-yl)methyl]-2,3-dihydropyridin-4-imine
CID 91314131
N,N,7-trimethyl-8-methylimino-6,7-dihydroquinolizin-1-amine
CID 123199766
1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine
CID 130462165
2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine
CID 140718975
1-[(Z)-but-2-en-2-yl]piperidine;(E)-4-cyclohepta-1,6-dien-1-yl-3-ethyl-N-prop-1-en-2-ylhex-3-en-2-imine;ethane;hydrochloride
CID 141961249
1-[(5Z,6E)-5,6-di(ethylidene)cyclohexa-1,3-dien-1-yl]-4-methylpiperazine;ethane
CID 142014840
3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine
CID 143721682
ethane;2-methyl-6,7-dihydroquinoline;N,N,N',N'-tetramethylethane-1,2-diamine
CID 144213736
ethane;2-methyl-6,7-dihydroquinoline;(2S,6R)-1,2,4,6-tetramethylpiperazine
CID 144213752

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane?
The IUPAC name of 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane (CID 144583940) is 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane.
What is the SMILES notation for 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane?
The canonical SMILES for 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane is C=c1ccc(CCN2CCN(C3=CC=CC(C)C=C3)CC2)n/c1=C/C=C\C.CC.
What is the InChIKey of 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane?
The InChIKey is JANZESFHLKWFGM-JEBMYMSMSA-N. The full InChI is InChI=1S/C24H31N3.C2H6/c1-4-5-9-24-21(3)11-12-22(25-24)14-15-26-16-18-27(19-17-26)23-8-6-7-20(2)10-13-23;1-2/h4-13,20H,3,14-19H2,1-2H3;1-2H3/b5-4-,24-9+;.
What are the key properties of 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane?
1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane has a molecular weight of 391.60 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane is sourced from PubChem (CID 144583940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).