4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide

C31H35N3O2 — CID 44532908

IUPAC4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(C)cc1O
InChIInChI=1S/C31H35N3O2/c1-22-20-30(35)23(2)19-29(22)27-13-17-34(18-14-27)16-4-3-15-33-31(36)28-11-9-26(10-12-28)25-7-5-24(21-32)6-8-25/h5-12,19-20,27,35H,3-4,13-18H2,1-2H3,(H,33,36)
InChIKeyVDBNZOKOLGIHIA-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.94
Rot. Bonds8

About 4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide

4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide (PubChem CID 44532908) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
PubChem CID44532908
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(C)cc1O
InChIInChI=1S/C31H35N3O2/c1-22-20-30(35)23(2)19-29(22)27-13-17-34(18-14-27)16-4-3-15-33-31(36)28-11-9-26(10-12-28)25-7-5-24(21-32)6-8-25/h5-12,19-20,27,35H,3-4,13-18H2,1-2H3,(H,33,36)
InChIKeyVDBNZOKOLGIHIA-UHFFFAOYSA-N
XLogP5.94
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.94
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-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide (CID 44532908) is 4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide is Cc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(C)cc1O.
What is the InChIKey of 4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide?
The InChIKey is VDBNZOKOLGIHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-22-20-30(35)23(2)19-29(22)27-13-17-34(18-14-27)16-4-3-15-33-31(36)28-11-9-26(10-12-28)25-7-5-24(21-32)6-8-25/h5-12,19-20,27,35H,3-4,13-18H2,1-2H3,(H,33,36).
What are the key properties of 4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide?
4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide has a molecular weight of 481.64 g/mol, XLogP of 5.94, 8 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-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).