4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile

C29H38N4 — CID 134513384

IUPAC4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESC=N/N=C(\C)c1cc(C(=C)N2CCC(C3(C)C=CC(C#N)=CC3)CC2)c(C)cc1C(C)CC
InChIInChI=1S/C29H38N4/c1-8-20(2)27-17-21(3)26(18-28(27)22(4)32-31-7)23(5)33-15-11-25(12-16-33)29(6)13-9-24(19-30)10-14-29/h9-10,13,17-18,20,25H,5,7-8,11-12,14-16H2,1-4,6H3/b32-22+
InChIKeyCZQZTHRUGWORED-WEMUVCOSSA-N
MW442.65 g/mol
LogP7.03
Rot. Bonds7

About 4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile

4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 134513384) has the molecular formula C29H38N4 and a molecular weight of 442.65 g/mol. Its IUPAC name is 4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID134513384
Molecular FormulaC29H38N4
Molecular Weight442.65 g/mol
Exact Mass442.31
IUPAC Name4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESC=N/N=C(\C)c1cc(C(=C)N2CCC(C3(C)C=CC(C#N)=CC3)CC2)c(C)cc1C(C)CC
InChIInChI=1S/C29H38N4/c1-8-20(2)27-17-21(3)26(18-28(27)22(4)32-31-7)23(5)33-15-11-25(12-16-33)29(6)13-9-24(19-30)10-14-29/h9-10,13,17-18,20,25H,5,7-8,11-12,14-16H2,1-4,6H3/b32-22+
InChIKeyCZQZTHRUGWORED-WEMUVCOSSA-N
XLogP7.03
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 57.03
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-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile (CID 134513384) is 4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile is C=N/N=C(\C)c1cc(C(=C)N2CCC(C3(C)C=CC(C#N)=CC3)CC2)c(C)cc1C(C)CC.
What is the InChIKey of 4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is CZQZTHRUGWORED-WEMUVCOSSA-N. The full InChI is InChI=1S/C29H38N4/c1-8-20(2)27-17-21(3)26(18-28(27)22(4)32-31-7)23(5)33-15-11-25(12-16-33)29(6)13-9-24(19-30)10-14-29/h9-10,13,17-18,20,25H,5,7-8,11-12,14-16H2,1-4,6H3/b32-22+.
What are the key properties of 4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile?
4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 442.65 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-butan-2-yl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 134513384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).