4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

C32H39FN4 — CID 134513268

IUPAC4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=N/C=C(\CCC(C)C)C(=C)Nc1ccc(C)c(C(=C)N2CCC(F)(c3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C32H39FN4/c1-22(2)8-12-28(21-35-7)25(5)36-30-15-9-23(3)31(24(30)4)26(6)37-18-16-32(33,17-19-37)29-13-10-27(20-34)11-14-29/h9-11,13-15,21-22,36H,5-8,12,16-19H2,1-4H3/b28-21+
InChIKeyQRMFWBKNMLRNNZ-SGWCAAJKSA-N
MW498.69 g/mol
LogP8.05
Rot. Bonds10

About 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 134513268) has the molecular formula C32H39FN4 and a molecular weight of 498.69 g/mol. Its IUPAC name is 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID134513268
Molecular FormulaC32H39FN4
Molecular Weight498.69 g/mol
Exact Mass498.32
IUPAC Name4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=N/C=C(\CCC(C)C)C(=C)Nc1ccc(C)c(C(=C)N2CCC(F)(c3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C32H39FN4/c1-22(2)8-12-28(21-35-7)25(5)36-30-15-9-23(3)31(24(30)4)26(6)37-18-16-32(33,17-19-37)29-13-10-27(20-34)11-14-29/h9-11,13-15,21-22,36H,5-8,12,16-19H2,1-4H3/b28-21+
InChIKeyQRMFWBKNMLRNNZ-SGWCAAJKSA-N
XLogP8.05
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144401
2-[(4-Methylanilino)methyl]-4-piperazin-1-ylbenzonitrile
CID 135144417
2-[[4-[(4-Cyanophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 156009570
US11673883, Example 39
CID 132166420
2-Amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
CID 44591728
2-Amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 44591729
2-[(4-Methylanilino)methyl]-4-piperidin-1-ylbenzonitrile
CID 156021544
2-Amino-4-(4-fluorophenyl)-3-phenyl-6-piperidin-1-ylbenzonitrile
CID 139201573
2-(4-Fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile
CID 164685876
4-(4-Fluorophenyl)-2-methyl-6-(4-methylpiperidin-1-yl)benzonitrile
CID 10686257
4-(4-Ethylpiperazin-1-yl)-2-(1-fluoropropyl)-6-(2-methylphenyl)benzonitrile
CID 21708104
4-[1-[4-[2-(4-Fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
CID 22718263

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 134513268) is 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is C=N/C=C(\CCC(C)C)C(=C)Nc1ccc(C)c(C(=C)N2CCC(F)(c3ccc(C#N)cc3)CC2)c1C.
What is the InChIKey of 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is QRMFWBKNMLRNNZ-SGWCAAJKSA-N. The full InChI is InChI=1S/C32H39FN4/c1-22(2)8-12-28(21-35-7)25(5)36-30-15-9-23(3)31(24(30)4)26(6)37-18-16-32(33,17-19-37)29-13-10-27(20-34)11-14-29/h9-11,13-15,21-22,36H,5-8,12,16-19H2,1-4H3/b28-21+.
What are the key properties of 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 498.69 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[2,6-dimethyl-3-[[(3E)-6-methyl-3-[(methylideneamino)methylidene]hept-1-en-2-yl]amino]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 134513268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).