4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane

C33H46BrCl2N3O2 — CID 143050992

About 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane

4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane (PubChem CID 143050992) has the molecular formula C33H46BrCl2N3O2 and a molecular weight of 667.56 g/mol. Its IUPAC name is 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane.

Molecular Properties

• Compound Name: 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane
• PubChem CID: 143050992
• Molecular Formula: C33H46BrCl2N3O2
• Molecular Weight: 667.56 g/mol
• Exact Mass: 665.22
• IUPAC Name: 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane
• SMILES: CC.CCCCC.COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
• InChI: InChI=1S/C26H28BrCl2N3O2.C5H12.C2H6/c1-34-25-19-8-3-2-7-18(19)21(27)17-20(25)26(33)30-11-4-5-12-31-13-15-32(16-14-31)23-10-6-9-22(28)24(23)29;1-3-5-4-2;1-2/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,30,33);3-5H2,1-2H3;1-2H3
• InChIKey: GEXVZFPTCGGBMH-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.56
LogP ≤ 5	9.47
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-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane?

The IUPAC name of 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane (CID 143050992) is 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane.

What is the SMILES notation for 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane?

The canonical SMILES for 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane is CC.CCCCC.COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12.

What is the InChIKey of 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane?

The InChIKey is GEXVZFPTCGGBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrCl2N3O2.C5H12.C2H6/c1-34-25-19-8-3-2-7-18(19)21(27)17-20(25)26(33)30-11-4-5-12-31-13-15-32(16-14-31)23-10-6-9-22(28)24(23)29;1-3-5-4-2;1-2/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,30,33);3-5H2,1-2H3;1-2H3.

What are the key properties of 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane?

4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane has a molecular weight of 667.56 g/mol, XLogP of 9.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane is sourced from PubChem (CID 143050992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).