N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid

C70H96BBrN6O4 — CID 158382581

About N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid

N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid (PubChem CID 158382581) has the molecular formula C70H96BBrN6O4 and a molecular weight of 1176.29 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid
• PubChem CID: 158382581
• Molecular Formula: C70H96BBrN6O4
• Molecular Weight: 1176.29 g/mol
• Exact Mass: 1174.68
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid
• SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccc(C)c3)cc2)C2CCN(CCC(C)C)CC2)nc1.CCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCN(CCC(C)C)CC2)nc1.Cc1cccc(B(O)O)c1
• InChI: InChI=1S/C35H47N3O.C28H40BrN3O.C7H9BO2/c1-5-6-7-10-29-14-17-34(36-25-29)35(39)38(33-19-22-37(23-20-33)21-18-27(2)3)26-30-12-15-31(16-13-30)32-11-8-9-28(4)24-32;1-4-5-6-7-23-10-13-27(30-20-23)28(33)32(21-24-8-11-25(29)12-9-24)26-15-18-31(19-16-26)17-14-22(2)3;1-6-3-2-4-7(5-6)8(9)10/h8-9,11-17,24-25,27,33H,5-7,10,18-23,26H2,1-4H3;8-13,20,22,26H,4-7,14-19,21H2,1-3H3;2-5,9-10H,1H3
• InChIKey: GVZBZKFMLZTPNU-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.29
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid?

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid (CID 158382581) is N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid?

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccc(C)c3)cc2)C2CCN(CCC(C)C)CC2)nc1.CCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCN(CCC(C)C)CC2)nc1.Cc1cccc(B(O)O)c1.

What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid?

The InChIKey is GVZBZKFMLZTPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O.C28H40BrN3O.C7H9BO2/c1-5-6-7-10-29-14-17-34(36-25-29)35(39)38(33-19-22-37(23-20-33)21-18-27(2)3)26-30-12-15-31(16-13-30)32-11-8-9-28(4)24-32;1-4-5-6-7-23-10-13-27(30-20-23)28(33)32(21-24-8-11-25(29)12-9-24)26-15-18-31(19-16-26)17-14-22(2)3;1-6-3-2-4-7(5-6)8(9)10/h8-9,11-17,24-25,27,33H,5-7,10,18-23,26H2,1-4H3;8-13,20,22,26H,4-7,14-19,21H2,1-3H3;2-5,9-10H,1H3.

What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid?

N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid has a molecular weight of 1176.29 g/mol, XLogP of 14.35, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;(3-methylphenyl)boronic acid is sourced from PubChem (CID 158382581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).