4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile

C24H24N4O — CID 153340435

IUPAC4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESCNCCN1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C24H24N4O/c1-27-10-11-28-16-22(12-18-2-6-20(14-25)7-3-18)24(29)23(17-28)13-19-4-8-21(15-26)9-5-19/h2-9,12,23,27H,10-11,13,16-17H2,1H3/b22-12+
InChIKeyFYUHYQVXLGBSIJ-WSDLNYQXSA-N
MW384.48 g/mol
LogP2.78
Rot. Bonds6

About 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile

4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile (PubChem CID 153340435) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
PubChem CID153340435
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESCNCCN1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C24H24N4O/c1-27-10-11-28-16-22(12-18-2-6-20(14-25)7-3-18)24(29)23(17-28)13-19-4-8-21(15-26)9-5-19/h2-9,12,23,27H,10-11,13,16-17H2,1H3/b22-12+
InChIKeyFYUHYQVXLGBSIJ-WSDLNYQXSA-N
XLogP2.78
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
4-[2-(methylamino)ethyl]benzonitrile;hydrochloride
CID 134690729
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
CID 75533680
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile
CID 177391841
N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide
CID 139477313
1-(4-cyanophenyl)-N-(2-thiomorpholin-4-ylethyl)methanesulfonamide
CID 106325562
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
[2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate
CID 155421375
4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile
CID 143700295
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile (CID 153340435) is 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile is CNCCN1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The InChIKey is FYUHYQVXLGBSIJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H24N4O/c1-27-10-11-28-16-22(12-18-2-6-20(14-25)7-3-18)24(29)23(17-28)13-19-4-8-21(15-26)9-5-19/h2-9,12,23,27H,10-11,13,16-17H2,1H3/b22-12+.
What are the key properties of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile has a molecular weight of 384.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 153340435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).