2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide

C22H28Br2N4O — CID 145493009

About 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide

2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide (PubChem CID 145493009) has the molecular formula C22H28Br2N4O and a molecular weight of 524.30 g/mol. Its IUPAC name is 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 145493009
• Molecular Formula: C22H28Br2N4O
• Molecular Weight: 524.30 g/mol
• Exact Mass: 522.06
• IUPAC Name: 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
• SMILES: Cc1ccc(CNC(=O)C(C)c2cc(Br)c(N)c(Br)c2)c(N2CCC(C)CC2)n1
• InChI: InChI=1S/C22H28Br2N4O/c1-13-6-8-28(9-7-13)21-16(5-4-14(2)27-21)12-26-22(29)15(3)17-10-18(23)20(25)19(24)11-17/h4-5,10-11,13,15H,6-9,12,25H2,1-3H3,(H,26,29)
• InChIKey: GTIDJKNSYYNWQA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.30
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide (CID 145493009) is 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide is Cc1ccc(CNC(=O)C(C)c2cc(Br)c(N)c(Br)c2)c(N2CCC(C)CC2)n1.

What is the InChIKey of 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide?

The InChIKey is GTIDJKNSYYNWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Br2N4O/c1-13-6-8-28(9-7-13)21-16(5-4-14(2)27-21)12-26-22(29)15(3)17-10-18(23)20(25)19(24)11-17/h4-5,10-11,13,15H,6-9,12,25H2,1-3H3,(H,26,29).

What are the key properties of 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide?

2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide has a molecular weight of 524.30 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 145493009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).