[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane

C24H36ClFN4 — CID 145324094

IUPAC[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane
SMILESCC.[H]/N=C(/c1cc(F)c(CN2CCN/C2=C\C=C/CCC)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C22H30ClFN4.C2H6/c1-2-3-4-6-9-21-26-10-13-28(21)16-18-19(23)14-17(15-20(18)24)22(25)27-11-7-5-8-12-27;1-2/h4,6,9,14-15,25-26H,2-3,5,7-8,10-13,16H2,1H3;1-2H3/b6-4-,21-9+,25-22-;
InChIKeyWCLYWDDXXGQABU-KICAOKJKSA-N
MW435.03 g/mol
LogP5.92
Rot. Bonds6

About [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane

[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane (PubChem CID 145324094) has the molecular formula C24H36ClFN4 and a molecular weight of 435.03 g/mol. Its IUPAC name is [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane.

Molecular Properties

Compound Name[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane
PubChem CID145324094
Molecular FormulaC24H36ClFN4
Molecular Weight435.03 g/mol
Exact Mass434.26
IUPAC Name[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane
SMILESCC.[H]/N=C(/c1cc(F)c(CN2CCN/C2=C\C=C/CCC)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C22H30ClFN4.C2H6/c1-2-3-4-6-9-21-26-10-13-28(21)16-18-19(23)14-17(15-20(18)24)22(25)27-11-7-5-8-12-27;1-2/h4,6,9,14-15,25-26H,2-3,5,7-8,10-13,16H2,1H3;1-2H3/b6-4-,21-9+,25-22-;
InChIKeyWCLYWDDXXGQABU-KICAOKJKSA-N
XLogP5.92
TPSA42.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.03
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane
CID 145324333
3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide
CID 145324334
[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
CID 140790786
3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane
CID 145324139
(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine
CID 63179175
[3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
CID 140790720
3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide
CID 145324142
(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine
CID 129229786
3-chloro-5-fluoro-4-[(5-propyl-3,5-dihydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]benzenecarboximidamide
CID 129239007
1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine
CID 161066596
3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide
CID 145324296
(2E)-2-[(3Z)-3-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine
CID 129229788

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane?
The IUPAC name of [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane (CID 145324094) is [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane.
What is the SMILES notation for [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane?
The canonical SMILES for [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane is CC.[H]/N=C(/c1cc(F)c(CN2CCN/C2=C\C=C/CCC)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane?
The InChIKey is WCLYWDDXXGQABU-KICAOKJKSA-N. The full InChI is InChI=1S/C22H30ClFN4.C2H6/c1-2-3-4-6-9-21-26-10-13-28(21)16-18-19(23)14-17(15-20(18)24)22(25)27-11-7-5-8-12-27;1-2/h4,6,9,14-15,25-26H,2-3,5,7-8,10-13,16H2,1H3;1-2H3/b6-4-,21-9+,25-22-;.
What are the key properties of [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane?
[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane has a molecular weight of 435.03 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane is sourced from PubChem (CID 145324094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).