4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile

C31H38N4 — CID 134513198

IUPAC4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile
SMILESC=C(c1cc(/C(C)=N/N=C(\C)CC)c(C2CCC2)cc1C)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C31H38N4/c1-6-22(3)33-34-23(4)30-19-29(21(2)18-31(30)28-8-7-9-28)24(5)35-16-14-27(15-17-35)26-12-10-25(20-32)11-13-26/h10-13,18-19,27-28H,5-9,14-17H2,1-4H3/b33-22+,34-23+
InChIKeyZGAIDMDBOKZBGY-FUJVUFDLSA-N
MW466.67 g/mol
LogP7.58
Rot. Bonds7

About 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile

4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile (PubChem CID 134513198) has the molecular formula C31H38N4 and a molecular weight of 466.67 g/mol. Its IUPAC name is 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile
PubChem CID134513198
Molecular FormulaC31H38N4
Molecular Weight466.67 g/mol
Exact Mass466.31
IUPAC Name4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile
SMILESC=C(c1cc(/C(C)=N/N=C(\C)CC)c(C2CCC2)cc1C)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C31H38N4/c1-6-22(3)33-34-23(4)30-19-29(21(2)18-31(30)28-8-7-9-28)24(5)35-16-14-27(15-17-35)26-12-10-25(20-32)11-13-26/h10-13,18-19,27-28H,5-9,14-17H2,1-4H3/b33-22+,34-23+
InChIKeyZGAIDMDBOKZBGY-FUJVUFDLSA-N
XLogP7.58
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile (CID 134513198) is 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile is C=C(c1cc(/C(C)=N/N=C(\C)CC)c(C2CCC2)cc1C)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile?
The InChIKey is ZGAIDMDBOKZBGY-FUJVUFDLSA-N. The full InChI is InChI=1S/C31H38N4/c1-6-22(3)33-34-23(4)30-19-29(21(2)18-31(30)28-8-7-9-28)24(5)35-16-14-27(15-17-35)26-12-10-25(20-32)11-13-26/h10-13,18-19,27-28H,5-9,14-17H2,1-4H3/b33-22+,34-23+.
What are the key properties of 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile?
4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile has a molecular weight of 466.67 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 134513198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).