N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide

C29H34Br2N6O4 — CID 10146644

About N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide

N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 10146644) has the molecular formula C29H34Br2N6O4 and a molecular weight of 690.44 g/mol. Its IUPAC name is N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 10146644
• Molecular Formula: C29H34Br2N6O4
• Molecular Weight: 690.44 g/mol
• Exact Mass: 688.10
• IUPAC Name: N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide
• SMILES: CN1CCC(C(=O)NC(CC(=O)c2cc(Br)c(N)c(Br)c2)C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
• InChI: InChI=1S/C29H34Br2N6O4/c1-35-10-6-17(7-11-35)27(39)33-23(16-25(38)18-14-20(30)26(32)21(31)15-18)28(40)36-12-8-19(9-13-36)37-24-5-3-2-4-22(24)34-29(37)41/h2-5,14-15,17,19,23H,6-13,16,32H2,1H3,(H,33,39)(H,34,41)
• InChIKey: WGUHKMRWNFHNCV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 133.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.44
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide (CID 10146644) is N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)NC(CC(=O)c2cc(Br)c(N)c(Br)c2)C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1.

What is the InChIKey of N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide?

The InChIKey is WGUHKMRWNFHNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Br2N6O4/c1-35-10-6-17(7-11-35)27(39)33-23(16-25(38)18-14-20(30)26(32)21(31)15-18)28(40)36-12-8-19(9-13-36)37-24-5-3-2-4-22(24)34-29(37)41/h2-5,14-15,17,19,23H,6-13,16,32H2,1H3,(H,33,39)(H,34,41).

What are the key properties of N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide?

N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 690.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 10146644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).