(2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile

C36H40N4O — CID 171833755

IUPAC(2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile
SMILESC/C(C#N)=C1/C=C(c2ccccc2)CCC1.CN1CCN(C(=O)C/C(C#N)=C2/C=C(c3ccccc3)CCC2)CC1
InChIInChI=1S/C21H25N3O.C15H15N/c1-23-10-12-24(13-11-23)21(25)15-20(16-22)19-9-5-8-18(14-19)17-6-3-2-4-7-17;1-12(11-16)14-8-5-9-15(10-14)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-13,15H2,1H3;2-4,6-7,10H,5,8-9H2,1H3/b20-19-;14-12-
InChIKeyUATNJMNICMWGSP-PQEDXIKLSA-N
MW544.74 g/mol
LogP7.33
Rot. Bonds4

About (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile

(2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile (PubChem CID 171833755) has the molecular formula C36H40N4O and a molecular weight of 544.74 g/mol. Its IUPAC name is (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile.

Molecular Properties

Compound Name(2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile
PubChem CID171833755
Molecular FormulaC36H40N4O
Molecular Weight544.74 g/mol
Exact Mass544.32
IUPAC Name(2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile
SMILESC/C(C#N)=C1/C=C(c2ccccc2)CCC1.CN1CCN(C(=O)C/C(C#N)=C2/C=C(c3ccccc3)CCC2)CC1
InChIInChI=1S/C21H25N3O.C15H15N/c1-23-10-12-24(13-11-23)21(25)15-20(16-22)19-9-5-8-18(14-19)17-6-3-2-4-7-17;1-12(11-16)14-8-5-9-15(10-14)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-13,15H2,1H3;2-4,6-7,10H,5,8-9H2,1H3/b20-19-;14-12-
InChIKeyUATNJMNICMWGSP-PQEDXIKLSA-N
XLogP7.33
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile
CID 171833772
N-benzyl-N-methyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944328
3-(4-methylpiperazin-1-yl)-3-oxo-N-(2-phenylethyl)propanamide
CID 108944340
2-(7-methyl-3-phenyl-2H-quinolin-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 142698524
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium
CID 11743885
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
CID 4778588
N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 42904870

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile?
The IUPAC name of (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile (CID 171833755) is (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile.
What is the SMILES notation for (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile?
The canonical SMILES for (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile is C/C(C#N)=C1/C=C(c2ccccc2)CCC1.CN1CCN(C(=O)C/C(C#N)=C2/C=C(c3ccccc3)CCC2)CC1.
What is the InChIKey of (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile?
The InChIKey is UATNJMNICMWGSP-PQEDXIKLSA-N. The full InChI is InChI=1S/C21H25N3O.C15H15N/c1-23-10-12-24(13-11-23)21(25)15-20(16-22)19-9-5-8-18(14-19)17-6-3-2-4-7-17;1-12(11-16)14-8-5-9-15(10-14)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-13,15H2,1H3;2-4,6-7,10H,5,8-9H2,1H3/b20-19-;14-12-.
What are the key properties of (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile?
(2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile has a molecular weight of 544.74 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(4-methylpiperazin-1-yl)-4-oxo-2-(3-phenylcyclohex-2-en-1-ylidene)butanenitrile;(2Z)-2-(3-phenylcyclohex-2-en-1-ylidene)propanenitrile is sourced from PubChem (CID 171833755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).