5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate

C31H45N3O2 — CID 53252321

About 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate

5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate (PubChem CID 53252321) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate.

Molecular Properties

• Compound Name: 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate
• PubChem CID: 53252321
• Molecular Formula: C31H45N3O2
• Molecular Weight: 491.72 g/mol
• Exact Mass: 491.35
• IUPAC Name: 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CCCCCOC(=O)CN)CC4)c3)ccc21
• InChI: InChI=1S/C31H45N3O2/c1-30(2)13-14-31(3,4)28-22-25(11-12-27(28)30)24-9-8-10-26(21-24)34-18-16-33(17-19-34)15-6-5-7-20-36-29(35)23-32/h8-12,21-22H,5-7,13-20,23,32H2,1-4H3
• InChIKey: JNOFZXZFZSEQCP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
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 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate?

The IUPAC name of 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate (CID 53252321) is 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate.

What is the SMILES notation for 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate?

The canonical SMILES for 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CCCCCOC(=O)CN)CC4)c3)ccc21.

What is the InChIKey of 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate?

The InChIKey is JNOFZXZFZSEQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-30(2)13-14-31(3,4)28-22-25(11-12-27(28)30)24-9-8-10-26(21-24)34-18-16-33(17-19-34)15-6-5-7-20-36-29(35)23-32/h8-12,21-22H,5-7,13-20,23,32H2,1-4H3.

What are the key properties of 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate?

5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate has a molecular weight of 491.72 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazin-1-yl]pentyl 2-aminoacetate is sourced from PubChem (CID 53252321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).