4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

C38H47N3O2 — CID 44528887

About 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (PubChem CID 44528887) has the molecular formula C38H47N3O2 and a molecular weight of 577.81 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
• PubChem CID: 44528887
• Molecular Formula: C38H47N3O2
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.37
• IUPAC Name: 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
• SMILES: COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1C(C)(C)CCC2(C)C
• InChI: InChI=1S/C38H47N3O2/c1-37(2)20-21-38(3,4)34-33(37)17-16-32(35(34)43-5)30-18-24-41(25-19-30)23-7-6-22-40-36(42)31-14-12-29(13-15-31)28-10-8-27(26-39)9-11-28/h8-17,30H,6-7,18-25H2,1-5H3,(H,40,42)
• InChIKey: SNJHNSBIWYFDRH-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?

The IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (CID 44528887) is 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.

What is the SMILES notation for 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?

The canonical SMILES for 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1C(C)(C)CCC2(C)C.

What is the InChIKey of 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?

The InChIKey is SNJHNSBIWYFDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O2/c1-37(2)20-21-38(3,4)34-33(37)17-16-32(35(34)43-5)30-18-24-41(25-19-30)23-7-6-22-40-36(42)31-14-12-29(13-15-31)28-10-8-27(26-39)9-11-28/h8-17,30H,6-7,18-25H2,1-5H3,(H,40,42).

What are the key properties of 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?

4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide has a molecular weight of 577.81 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44528887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).