N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide

C29H43N3O3 — CID 22906044

About N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide

N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide (PubChem CID 22906044) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide
• PubChem CID: 22906044
• Molecular Formula: C29H43N3O3
• Molecular Weight: 481.68 g/mol
• Exact Mass: 481.33
• IUPAC Name: N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide
• SMILES: CCCN(CCCCCCNCCc1ccc(NC(C)=O)cc1)C1CCc2c(ccc(O)c2O)C1
• InChI: InChI=1S/C29H43N3O3/c1-3-19-32(26-13-14-27-24(21-26)10-15-28(34)29(27)35)20-7-5-4-6-17-30-18-16-23-8-11-25(12-9-23)31-22(2)33/h8-12,15,26,30,34-35H,3-7,13-14,16-21H2,1-2H3,(H,31,33)
• InChIKey: VBOSLEPDXVTBSW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide (CID 22906044) is N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide is CCCN(CCCCCCNCCc1ccc(NC(C)=O)cc1)C1CCc2c(ccc(O)c2O)C1.

What is the InChIKey of N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide?

The InChIKey is VBOSLEPDXVTBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3/c1-3-19-32(26-13-14-27-24(21-26)10-15-28(34)29(27)35)20-7-5-4-6-17-30-18-16-23-8-11-25(12-9-23)31-22(2)33/h8-12,15,26,30,34-35H,3-7,13-14,16-21H2,1-2H3,(H,31,33).

What are the key properties of N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide?

N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide has a molecular weight of 481.68 g/mol, XLogP of 5.02, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 22906044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).