N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine

C28H45N5 — CID 134513994

IUPACN-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine
SMILESC=C(c1cc(CN2CCN(/C(C)=N/CC)CC2)ccc1C)N1CCN(/C(=C/CC)CC)CC1
InChIInChI=1S/C28H45N5/c1-7-10-27(8-2)33-19-17-31(18-20-33)24(5)28-21-26(12-11-23(28)4)22-30-13-15-32(16-14-30)25(6)29-9-3/h10-12,21H,5,7-9,13-20,22H2,1-4,6H3/b27-10+,29-25+
InChIKeyWAPHCJYJJFRDAD-XYJNMOFISA-N
MW451.70 g/mol
LogP4.84
Rot. Bonds8

About N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine

N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine (PubChem CID 134513994) has the molecular formula C28H45N5 and a molecular weight of 451.70 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine.

Molecular Properties

Compound NameN-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine
PubChem CID134513994
Molecular FormulaC28H45N5
Molecular Weight451.70 g/mol
Exact Mass451.37
IUPAC NameN-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine
SMILESC=C(c1cc(CN2CCN(/C(C)=N/CC)CC2)ccc1C)N1CCN(/C(=C/CC)CC)CC1
InChIInChI=1S/C28H45N5/c1-7-10-27(8-2)33-19-17-31(18-20-33)24(5)28-21-26(12-11-23(28)4)22-30-13-15-32(16-14-30)25(6)29-9-3/h10-12,21H,5,7-9,13-20,22H2,1-4,6H3/b27-10+,29-25+
InChIKeyWAPHCJYJJFRDAD-XYJNMOFISA-N
XLogP4.84
TPSA25.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(6-methylcyclohexa-1,5-dien-1-yl)-4-[[4-methyl-3-[1-[4-(6-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethenyl]phenyl]methyl]piperazine
CID 134513637
[5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone
CID 134513626
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
1-[4-[1-[2,4-dimethyl-5-[[4-[(E)-pent-2-en-2-yl]piperazin-1-yl]methyl]phenyl]ethenyl]piperazin-1-yl]ethanimine
CID 134514006
1-benzyl-4-pent-2-en-3-ylpiperazine
CID 123299299
N,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67106005
4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111188900
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
1-ethyl-4-[(3-fluoro-4-methylphenyl)methyl]piperazine
CID 122520466
1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane
CID 176994919
4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid
CID 158324640
1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 129255637

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine?
The IUPAC name of N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine (CID 134513994) is N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine.
What is the SMILES notation for N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine?
The canonical SMILES for N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine is C=C(c1cc(CN2CCN(/C(C)=N/CC)CC2)ccc1C)N1CCN(/C(=C/CC)CC)CC1.
What is the InChIKey of N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine?
The InChIKey is WAPHCJYJJFRDAD-XYJNMOFISA-N. The full InChI is InChI=1S/C28H45N5/c1-7-10-27(8-2)33-19-17-31(18-20-33)24(5)28-21-26(12-11-23(28)4)22-30-13-15-32(16-14-30)25(6)29-9-3/h10-12,21H,5,7-9,13-20,22H2,1-4,6H3/b27-10+,29-25+.
What are the key properties of N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine?
N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine has a molecular weight of 451.70 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine is sourced from PubChem (CID 134513994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).