4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide

C31H33N3O2 — CID 44529215

IUPAC4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide
SMILESC=Cc1ccccc1C1(O)CCN(CCCCNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C31H33N3O2/c1-2-25-7-3-4-8-29(25)31(36)17-21-34(22-18-31)20-6-5-19-33-30(35)28-15-13-27(14-16-28)26-11-9-24(23-32)10-12-26/h2-4,7-16,36H,1,5-6,17-22H2,(H,33,35)
InChIKeyRTUGJIDCAKQWQS-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.36
Rot. Bonds9

About 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide

4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide (PubChem CID 44529215) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide
PubChem CID44529215
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide
SMILESC=Cc1ccccc1C1(O)CCN(CCCCNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C31H33N3O2/c1-2-25-7-3-4-8-29(25)31(36)17-21-34(22-18-31)20-6-5-19-33-30(35)28-15-13-27(14-16-28)26-11-9-24(23-32)10-12-26/h2-4,7-16,36H,1,5-6,17-22H2,(H,33,35)
InChIKeyRTUGJIDCAKQWQS-UHFFFAOYSA-N
XLogP5.36
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide (CID 44529215) is 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide is C=Cc1ccccc1C1(O)CCN(CCCCNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide?
The InChIKey is RTUGJIDCAKQWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-2-25-7-3-4-8-29(25)31(36)17-21-34(22-18-31)20-6-5-19-33-30(35)28-15-13-27(14-16-28)26-11-9-24(23-32)10-12-26/h2-4,7-16,36H,1,5-6,17-22H2,(H,33,35).
What are the key properties of 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide?
4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide has a molecular weight of 479.62 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44529215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).