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

C39H48N4O3 — CID 44529055

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

N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (PubChem CID 44529055) has the molecular formula C39H48N4O3 and a molecular weight of 620.84 g/mol. Its IUPAC name is N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
• PubChem CID: 44529055
• Molecular Formula: C39H48N4O3
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.37
• IUPAC Name: N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
• SMILES: CC1(C)CCC(C)(C)c2c1ccc(C1CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)c2OCC(N)=O
• InChI: InChI=1S/C39H48N4O3/c1-38(2)19-20-39(3,4)35-33(38)16-15-32(36(35)46-26-34(41)44)30-17-23-43(24-18-30)22-6-5-21-42-37(45)31-13-11-29(12-14-31)28-9-7-27(25-40)8-10-28/h7-16,30H,5-6,17-24,26H2,1-4H3,(H2,41,44)(H,42,45)
• InChIKey: JWNKHVSRZFJJJR-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 108.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (CID 44529055) is N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.

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

The canonical SMILES for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is CC1(C)CCC(C)(C)c2c1ccc(C1CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)c2OCC(N)=O.

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

The InChIKey is JWNKHVSRZFJJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O3/c1-38(2)19-20-39(3,4)35-33(38)16-15-32(36(35)46-26-34(41)44)30-17-23-43(24-18-30)22-6-5-21-42-37(45)31-13-11-29(12-14-31)28-9-7-27(25-40)8-10-28/h7-16,30H,5-6,17-24,26H2,1-4H3,(H2,41,44)(H,42,45).

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

N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide has a molecular weight of 620.84 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is sourced from PubChem (CID 44529055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).